<div dir="ltr">By using the cif2qe.sh utilty you can converto cif to in file format.<div>However, your cif file contains a line "_atom_site_label" that should be changed to "_atom_site_type_symbol", otherwise you cif2qe.sh cannot recognize the atomic symbols (labels can be anything).</div><div>Hope this helps,</div><div><br></div><div>Carlo</div><div><br></div><div>Below you find my output:</div><div><br></div><div><div>! Generated by using cif2qe Version 1.2 - Date: Thu Apr 16 10:52:32 CEST 2015</div><div>!   _symmetry_space_group_name_H-M = </div><div>!   _symmetry_Int_Tables_number = </div><div>!   _symmetry_cell_setting = </div><div>! a=8.0854  b=8.0854  c=8.0854  alpha=90  beta=90  gamma=90</div><div>! Found by cif2qe: lattice = cubic    Space group =    ibrav = 0</div><div>!</div><div>!</div><div>! Symmetry found:</div><div>!   1                          x,y,z    [x]  [y]  [z]</div><div>!   2                  x,1/2+y,1/2+z    [x]  [1/2+y]  [1/2+z]</div><div>!   3                  1/2+x,y,1/2+z    [1/2+x]  [y]  [1/2+z]</div><div>!   4                  1/2+x,1/2+y,z    [1/2+x]  [1/2+y]  [z]</div><div>!   5              3/4+z,1/2-x,1/4+y    [3/4+z]  [1/2-x]  [1/4+y]</div><div>!   6                 3/4+z,-x,3/4+y    [3/4+z]  [-x]  [3/4+y]</div><div>!   7              1/4+z,1/2-x,3/4+y    [1/4+z]  [1/2-x]  [3/4+y]</div><div>!   8                 1/4+z,-x,1/4+y    [1/4+z]  [-x]  [1/4+y]</div><div>!   9              3/4-y,1/2+z,1/4-x    [3/4-y]  [1/2+z]  [1/4-x]</div><div>!  10                 3/4-y,+z,3/4-x    [3/4-y]  [+z]  [3/4-x]</div><div>!  11              1/4-y,1/2+z,3/4-x    [1/4-y]  [1/2+z]  [3/4-x]</div><div>!  12                 1/4-y,+z,1/4-x    [1/4-y]  [+z]  [1/4-x]</div><div>!  13              3/4+x,1/2-y,1/4+z    [3/4+x]  [1/2-y]  [1/4+z]</div><div>!  14                 3/4+x,-y,3/4+z    [3/4+x]  [-y]  [3/4+z]</div><div>!  15              1/4+x,1/2-y,3/4+z    [1/4+x]  [1/2-y]  [3/4+z]</div><div>!  16                 1/4+x,-y,1/4+z    [1/4+x]  [-y]  [1/4+z]</div><div>!  17              3/4-z,1/2+x,1/4-y    [3/4-z]  [1/2+x]  [1/4-y]</div><div>!  18                 3/4-z,+x,3/4-y    [3/4-z]  [+x]  [3/4-y]</div><div>!  19              1/4-z,1/2+x,3/4-y    [1/4-z]  [1/2+x]  [3/4-y]</div><div>!  20                 1/4-z,+x,1/4-y    [1/4-z]  [+x]  [1/4-y]</div><div>!  21              3/4+y,1/2-z,1/4+x    [3/4+y]  [1/2-z]  [1/4+x]</div><div>!  22                 3/4+y,-z,3/4+x    [3/4+y]  [-z]  [3/4+x]</div><div>!  23              1/4+y,1/2-z,3/4+x    [1/4+y]  [1/2-z]  [3/4+x]</div><div>!  24                 1/4+y,-z,1/4+x    [1/4+y]  [-z]  [1/4+x]</div><div>!  25              3/4-x,1/2+y,1/4-z    [3/4-x]  [1/2+y]  [1/4-z]</div><div>!  26                 3/4-x,+y,3/4-z    [3/4-x]  [+y]  [3/4-z]</div><div>!  27              1/4-x,1/2+y,3/4-z    [1/4-x]  [1/2+y]  [3/4-z]</div><div>!  28                 1/4-x,+y,1/4-z    [1/4-x]  [+y]  [1/4-z]</div><div>!  29              1/2+x,3/4-z,1/4-y    [1/2+x]  [3/4-z]  [1/4-y]</div><div>!  30              1/2+x,1/4-z,3/4-y    [1/2+x]  [1/4-z]  [3/4-y]</div><div>!  31                 +x,3/4-z,3/4-y    [+x]  [3/4-z]  [3/4-y]</div><div>!  32                 +x,1/4-z,1/4-y    [+x]  [1/4-z]  [1/4-y]</div><div>!  33              1/2-z,3/4+y,1/4+x    [1/2-z]  [3/4+y]  [1/4+x]</div><div>!  34              1/2-z,1/4+y,3/4+x    [1/2-z]  [1/4+y]  [3/4+x]</div><div>!  35                 -z,3/4+y,3/4+x    [-z]  [3/4+y]  [3/4+x]</div><div>!  36                 -z,1/4+y,1/4+x    [-z]  [1/4+y]  [1/4+x]</div><div>!  37              1/2+y,3/4-x,1/4-z    [1/2+y]  [3/4-x]  [1/4-z]</div><div>!  38              1/2+y,1/4-x,3/4-z    [1/2+y]  [1/4-x]  [3/4-z]</div><div>!  39                 +y,3/4-x,3/4-z    [+y]  [3/4-x]  [3/4-z]</div><div>!  40                 +y,1/4-x,1/4-z    [+y]  [1/4-x]  [1/4-z]</div><div>!  41              1/2-x,3/4+z,1/4+y    [1/2-x]  [3/4+z]  [1/4+y]</div><div>!  42              1/2-x,1/4+z,3/4+y    [1/2-x]  [1/4+z]  [3/4+y]</div><div>!  43                 -x,3/4+z,3/4+y    [-x]  [3/4+z]  [3/4+y]</div><div>!  44                 -x,1/4+z,1/4+y    [-x]  [1/4+z]  [1/4+y]</div><div>!  45              1/2+z,3/4-y,1/4-x    [1/2+z]  [3/4-y]  [1/4-x]</div><div>!  46              1/2+z,1/4-y,3/4-x    [1/2+z]  [1/4-y]  [3/4-x]</div><div>!  47                 +z,3/4-y,3/4-x    [+z]  [3/4-y]  [3/4-x]</div><div>!  48                 +z,1/4-y,1/4-x    [+z]  [1/4-y]  [1/4-x]</div><div>!  49              1/2-y,3/4+x,1/4+z    [1/2-y]  [3/4+x]  [1/4+z]</div><div>!  50              1/2-y,1/4+x,3/4+z    [1/2-y]  [1/4+x]  [3/4+z]</div><div>!  51                 -y,3/4+x,3/4+z    [-y]  [3/4+x]  [3/4+z]</div><div>!  52                 -y,1/4+x,1/4+z    [-y]  [1/4+x]  [1/4+z]</div><div>!  53                  x,1/2+z,1/2+y    [x]  [1/2+z]  [1/2+y]</div><div>!  54                        x,+z,+y    [x]  [+z]  [+y]</div><div>!  55                 1/2+x,1/2+z,+y    [1/2+x]  [1/2+z]  [+y]</div><div>!  56                 1/2+x,+z,1/2+y    [1/2+x]  [+z]  [1/2+y]</div><div>!  57                 -z,1/2-y,1/2-x    [-z]  [1/2-y]  [1/2-x]</div><div>!  58                       -z,-y,-x    [-z]  [-y]  [-x]</div><div>!  59                 1/2-z,1/2-y,-x    [1/2-z]  [1/2-y]  [-x]</div><div>!  60                 1/2-z,-y,1/2-x    [1/2-z]  [-y]  [1/2-x]</div><div>!  61                  y,1/2+x,1/2+z    [y]  [1/2+x]  [1/2+z]</div><div>!  62                        y,+x,+z    [y]  [+x]  [+z]</div><div>!  63                 1/2+y,1/2+x,+z    [1/2+y]  [1/2+x]  [+z]</div><div>!  64                 1/2+y,+x,1/2+z    [1/2+y]  [+x]  [1/2+z]</div><div>!  65                 -x,1/2-z,1/2-y    [-x]  [1/2-z]  [1/2-y]</div><div>!  66                       -x,-z,-y    [-x]  [-z]  [-y]</div><div>!  67                 1/2-x,1/2-z,-y    [1/2-x]  [1/2-z]  [-y]</div><div>!  68                 1/2-x,-z,1/2-y    [1/2-x]  [-z]  [1/2-y]</div><div>!  69                  z,1/2+y,1/2+x    [z]  [1/2+y]  [1/2+x]</div><div>!  70                        z,+y,+x    [z]  [+y]  [+x]</div><div>!  71                 1/2+z,1/2+y,+x    [1/2+z]  [1/2+y]  [+x]</div><div>!  72                 1/2+z,+y,1/2+x    [1/2+z]  [+y]  [1/2+x]</div><div>!  73                 -y,1/2-x,1/2-z    [-y]  [1/2-x]  [1/2-z]</div><div>!  74                       -y,-x,-z    [-y]  [-x]  [-z]</div><div>!  75                 1/2-y,1/2-x,-z    [1/2-y]  [1/2-x]  [-z]</div><div>!  76                 1/2-y,-x,1/2-z    [1/2-y]  [-x]  [1/2-z]</div><div>!  77              3/4+z,1/4+x,1/2-y    [3/4+z]  [1/4+x]  [1/2-y]</div><div>!  78                 3/4+z,3/4+x,-y    [3/4+z]  [3/4+x]  [-y]</div><div>!  79                 1/4+z,1/4+x,-y    [1/4+z]  [1/4+x]  [-y]</div><div>!  80              1/4+z,3/4+x,1/2-y    [1/4+z]  [3/4+x]  [1/2-y]</div><div>!  81              3/4-y,1/4-z,1/2+x    [3/4-y]  [1/4-z]  [1/2+x]</div><div>!  82                 3/4-y,3/4-z,+x    [3/4-y]  [3/4-z]  [+x]</div><div>!  83                 1/4-y,1/4-z,+x    [1/4-y]  [1/4-z]  [+x]</div><div>!  84              1/4-y,3/4-z,1/2+x    [1/4-y]  [3/4-z]  [1/2+x]</div><div>!  85              3/4+x,1/4+y,1/2-z    [3/4+x]  [1/4+y]  [1/2-z]</div><div>!  86                 3/4+x,3/4+y,-z    [3/4+x]  [3/4+y]  [-z]</div><div>!  87                 1/4+x,1/4+y,-z    [1/4+x]  [1/4+y]  [-z]</div><div>!  88              1/4+x,3/4+y,1/2-z    [1/4+x]  [3/4+y]  [1/2-z]</div><div>!  89              3/4-z,1/4-x,1/2+y    [3/4-z]  [1/4-x]  [1/2+y]</div><div>!  90                 3/4-z,3/4-x,+y    [3/4-z]  [3/4-x]  [+y]</div><div>!  91                 1/4-z,1/4-x,+y    [1/4-z]  [1/4-x]  [+y]</div><div>!  92              1/4-z,3/4-x,1/2+y    [1/4-z]  [3/4-x]  [1/2+y]</div><div>!  93              3/4+y,1/4+z,1/2-x    [3/4+y]  [1/4+z]  [1/2-x]</div><div>!  94                 3/4+y,3/4+z,-x    [3/4+y]  [3/4+z]  [-x]</div><div>!  95                 1/4+y,1/4+z,-x    [1/4+y]  [1/4+z]  [-x]</div><div>!  96              1/4+y,3/4+z,1/2-x    [1/4+y]  [3/4+z]  [1/2-x]</div><div>!  97              3/4-x,1/4-y,1/2+z    [3/4-x]  [1/4-y]  [1/2+z]</div><div>!  98                 3/4-x,3/4-y,+z    [3/4-x]  [3/4-y]  [+z]</div><div>!  99                 1/4-x,1/4-y,+z    [1/4-x]  [1/4-y]  [+z]</div><div>! 100              1/4-x,3/4-y,1/2+z    [1/4-x]  [3/4-y]  [1/2+z]</div><div>! 101                 -z,3/4+x,3/4+y    [-z]  [3/4+x]  [3/4+y]</div><div>! 102                 -z,1/4+x,1/4+y    [-z]  [1/4+x]  [1/4+y]</div><div>! 103              1/2-z,3/4+x,1/4+y    [1/2-z]  [3/4+x]  [1/4+y]</div><div>! 104              1/2-z,1/4+x,3/4+y    [1/2-z]  [1/4+x]  [3/4+y]</div><div>! 105                  y,3/4-z,3/4-x    [y]  [3/4-z]  [3/4-x]</div><div>! 106                  y,1/4-z,1/4-x    [y]  [1/4-z]  [1/4-x]</div><div>! 107              1/2+y,3/4-z,1/4-x    [1/2+y]  [3/4-z]  [1/4-x]</div><div>! 108              1/2+y,1/4-z,3/4-x    [1/2+y]  [1/4-z]  [3/4-x]</div><div>! 109                 -x,3/4+y,3/4+z    [-x]  [3/4+y]  [3/4+z]</div><div>! 110                 -x,1/4+y,1/4+z    [-x]  [1/4+y]  [1/4+z]</div><div>! 111              1/2-x,3/4+y,1/4+z    [1/2-x]  [3/4+y]  [1/4+z]</div><div>! 112              1/2-x,1/4+y,3/4+z    [1/2-x]  [1/4+y]  [3/4+z]</div><div>! 113                  z,3/4-x,3/4-y    [z]  [3/4-x]  [3/4-y]</div><div>! 114                  z,1/4-x,1/4-y    [z]  [1/4-x]  [1/4-y]</div><div>! 115              1/2+z,3/4-x,1/4-y    [1/2+z]  [3/4-x]  [1/4-y]</div><div>! 116              1/2+z,1/4-x,3/4-y    [1/2+z]  [1/4-x]  [3/4-y]</div><div>! 117                 -y,3/4+z,3/4+x    [-y]  [3/4+z]  [3/4+x]</div><div>! 118                 -y,1/4+z,1/4+x    [-y]  [1/4+z]  [1/4+x]</div><div>! 119              1/2-y,3/4+z,1/4+x    [1/2-y]  [3/4+z]  [1/4+x]</div><div>! 120              1/2-y,1/4+z,3/4+x    [1/2-y]  [1/4+z]  [3/4+x]</div><div>! 121                  x,3/4-y,3/4-z    [x]  [3/4-y]  [3/4-z]</div><div>! 122                  x,1/4-y,1/4-z    [x]  [1/4-y]  [1/4-z]</div><div>! 123              1/2+x,3/4-y,1/4-z    [1/2+x]  [3/4-y]  [1/4-z]</div><div>! 124              1/2+x,1/4-y,3/4-z    [1/2+x]  [1/4-y]  [3/4-z]</div><div>! 125              1/4-x,1/2+z,3/4-y    [1/4-x]  [1/2+z]  [3/4-y]</div><div>! 126                 1/4-x,+z,1/4-y    [1/4-x]  [+z]  [1/4-y]</div><div>! 127              3/4-x,1/2+z,1/4-y    [3/4-x]  [1/2+z]  [1/4-y]</div><div>! 128                 3/4-x,+z,3/4-y    [3/4-x]  [+z]  [3/4-y]</div><div>! 129              1/4+z,1/2-y,3/4+x    [1/4+z]  [1/2-y]  [3/4+x]</div><div>! 130                 1/4+z,-y,1/4+x    [1/4+z]  [-y]  [1/4+x]</div><div>! 131              3/4+z,1/2-y,1/4+x    [3/4+z]  [1/2-y]  [1/4+x]</div><div>! 132                 3/4+z,-y,3/4+x    [3/4+z]  [-y]  [3/4+x]</div><div>! 133              1/4-y,1/2+x,3/4-z    [1/4-y]  [1/2+x]  [3/4-z]</div><div>! 134                 1/4-y,+x,1/4-z    [1/4-y]  [+x]  [1/4-z]</div><div>! 135              3/4-y,1/2+x,1/4-z    [3/4-y]  [1/2+x]  [1/4-z]</div><div>! 136                 3/4-y,+x,3/4-z    [3/4-y]  [+x]  [3/4-z]</div><div>! 137              1/4+x,1/2-z,3/4+y    [1/4+x]  [1/2-z]  [3/4+y]</div><div>! 138                 1/4+x,-z,1/4+y    [1/4+x]  [-z]  [1/4+y]</div><div>! 139              3/4+x,1/2-z,1/4+y    [3/4+x]  [1/2-z]  [1/4+y]</div><div>! 140                 3/4+x,-z,3/4+y    [3/4+x]  [-z]  [3/4+y]</div><div>! 141              1/4-z,1/2+y,3/4-x    [1/4-z]  [1/2+y]  [3/4-x]</div><div>! 142                 1/4-z,+y,1/4-x    [1/4-z]  [+y]  [1/4-x]</div><div>! 143              3/4-z,1/2+y,1/4-x    [3/4-z]  [1/2+y]  [1/4-x]</div><div>! 144                 3/4-z,+y,3/4-x    [3/4-z]  [+y]  [3/4-x]</div><div>! 145              1/4+y,1/2-x,3/4+z    [1/4+y]  [1/2-x]  [3/4+z]</div><div>! 146                 1/4+y,-x,1/4+z    [1/4+y]  [-x]  [1/4+z]</div><div>! 147              3/4+y,1/2-x,1/4+z    [3/4+y]  [1/2-x]  [1/4+z]</div><div>! 148                 3/4+y,-x,3/4+z    [3/4+y]  [-x]  [3/4+z]</div><div>! 149                  3/4-x,3/4-z,y    [3/4-x]  [3/4-z]  [y]</div><div>! 150              3/4-x,1/4-z,1/2+y    [3/4-x]  [1/4-z]  [1/2+y]</div><div>! 151              1/4-x,3/4-z,1/2+y    [1/4-x]  [3/4-z]  [1/2+y]</div><div>! 152                  1/4-x,1/4-z,y    [1/4-x]  [1/4-z]  [y]</div><div>! 153                 3/4+z,3/4+y,-x    [3/4+z]  [3/4+y]  [-x]</div><div>! 154              3/4+z,1/4+y,1/2-x    [3/4+z]  [1/4+y]  [1/2-x]</div><div>! 155              1/4+z,3/4+y,1/2-x    [1/4+z]  [3/4+y]  [1/2-x]</div><div>! 156                 1/4+z,1/4+y,-x    [1/4+z]  [1/4+y]  [-x]</div><div>! 157                  3/4-y,3/4-x,z    [3/4-y]  [3/4-x]  [z]</div><div>! 158              3/4-y,1/4-x,1/2+z    [3/4-y]  [1/4-x]  [1/2+z]</div><div>! 159              1/4-y,3/4-x,1/2+z    [1/4-y]  [3/4-x]  [1/2+z]</div><div>! 160                  1/4-y,1/4-x,z    [1/4-y]  [1/4-x]  [z]</div><div>! 161                 3/4+x,3/4+z,-y    [3/4+x]  [3/4+z]  [-y]</div><div>! 162              3/4+x,1/4+z,1/2-y    [3/4+x]  [1/4+z]  [1/2-y]</div><div>! 163              1/4+x,3/4+z,1/2-y    [1/4+x]  [3/4+z]  [1/2-y]</div><div>! 164                 1/4+x,1/4+z,-y    [1/4+x]  [1/4+z]  [-y]</div><div>! 165                  3/4-z,3/4-y,x    [3/4-z]  [3/4-y]  [x]</div><div>! 166              3/4-z,1/4-y,1/2+x    [3/4-z]  [1/4-y]  [1/2+x]</div><div>! 167              1/4-z,3/4-y,1/2+x    [1/4-z]  [3/4-y]  [1/2+x]</div><div>! 168                  1/4-z,1/4-y,x    [1/4-z]  [1/4-y]  [x]</div><div>! 169                 3/4+y,3/4+x,-z    [3/4+y]  [3/4+x]  [-z]</div><div>! 170              3/4+y,1/4+x,1/2-z    [3/4+y]  [1/4+x]  [1/2-z]</div><div>! 171              1/4+y,3/4+x,1/2-z    [1/4+y]  [3/4+x]  [1/2-z]</div><div>! 172                 1/4+y,1/4+x,-z    [1/4+y]  [1/4+x]  [-z]</div><div>! 173                       -z,-x,-y    [-z]  [-x]  [-y]</div><div>! 174                 -z,1/2-x,1/2-y    [-z]  [1/2-x]  [1/2-y]</div><div>! 175                 1/2-z,-x,1/2-y    [1/2-z]  [-x]  [1/2-y]</div><div>! 176                 1/2-z,1/2-x,-y    [1/2-z]  [1/2-x]  [-y]</div><div>! 177                          y,z,x    [y]  [z]  [x]</div><div>! 178                  y,1/2+z,1/2+x    [y]  [1/2+z]  [1/2+x]</div><div>! 179                  1/2+y,z,1/2+x    [1/2+y]  [z]  [1/2+x]</div><div>! 180                  1/2+y,1/2+z,x    [1/2+y]  [1/2+z]  [x]</div><div>! 181                       -x,-y,-z    [-x]  [-y]  [-z]</div><div>! 182                 -x,1/2-y,1/2-z    [-x]  [1/2-y]  [1/2-z]</div><div>! 183                 1/2-x,-y,1/2-z    [1/2-x]  [-y]  [1/2-z]</div><div>! 184                 1/2-x,1/2-y,-z    [1/2-x]  [1/2-y]  [-z]</div><div>! 185                          z,x,y    [z]  [x]  [y]</div><div>! 186                  z,1/2+x,1/2+y    [z]  [1/2+x]  [1/2+y]</div><div>! 187                  1/2+z,x,1/2+y    [1/2+z]  [x]  [1/2+y]</div><div>! 188                  1/2+z,1/2+x,y    [1/2+z]  [1/2+x]  [y]</div><div>! 189                       -y,-z,-x    [-y]  [-z]  [-x]</div><div>! 190                 -y,1/2-z,1/2-x    [-y]  [1/2-z]  [1/2-x]</div><div>! 191                 1/2-y,-z,1/2-x    [1/2-y]  [-z]  [1/2-x]</div><div>! 192                 1/2-y,1/2-z,-x    [1/2-y]  [1/2-z]  [-x]</div><div>&CONTROL</div><div>                       title = 'win3'</div><div>                 calculation = 'relax'</div><div>                restart_mode = 'from_scratch'</div><div>                      outdir = './1'</div><div>                  pseudo_dir = '../PP/atompaw'</div><div>                      prefix = 'win3'</div><div>                     disk_io = 'none'</div><div>                   verbosity = 'default'</div><div>               etot_conv_thr = 0.0001</div><div>               forc_conv_thr = 0.001</div><div>                       nstep = 400</div><div>                     tstress = .true.</div><div>                     tprnfor = .true.</div><div> /</div><div> &SYSTEM</div><div>                       ibrav = 0</div><div>                         nat = 56</div><div>                        ntyp = 3</div><div>                     ecutwfc = 60</div><div>                     ecutrho = 480</div><div> /<br></div><div> &ELECTRONS</div><div>            electron_maxstep = 200</div><div>                    conv_thr = 1.0D-7</div><div>              diago_thr_init = 1e-4</div><div>                 startingpot = 'atomic'</div><div>                 startingwfc = 'atomic'</div><div>                 mixing_mode = 'plain'</div><div>                 mixing_beta = 0.5</div><div>                 mixing_ndim = 8</div><div>             diagonalization = 'david'</div><div> /</div><div>&IONS</div><div>                ion_dynamics = 'bfgs'</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div>   Zn   65.3900000000  Zn.pw86pbe-n-kjpaw_psl.1.0.0.UPF</div><div>   Al   26.9815000000  Al.pw86pbe-n-kjpaw_psl.1.0.0.UPF</div><div>    O   15.9994000000  O.pw86pbe-n-kjpaw_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal</div><div>Zn      0.12500000000000      0.12500000000000      0.12500000000000</div><div>Zn      0.12500000000000      0.62500000000000      0.62500000000000</div><div>Zn      0.62500000000000      0.12500000000000      0.62500000000000</div><div>Zn      0.62500000000000      0.62500000000000      0.12500000000000</div><div>Zn      0.87500000000000      0.37500000000000      0.37500000000000</div><div>Zn      0.87500000000000      0.87500000000000      0.87500000000000</div><div>Zn      0.37500000000000      0.37500000000000      0.87500000000000</div><div>Zn      0.37500000000000      0.87500000000000      0.37500000000000</div><div>Al      0.50000000000000      0.50000000000000      0.50000000000000</div><div>Al      0.50000000000000      0.00000000000000      0.00000000000000</div><div>Al      0.00000000000000      0.50000000000000      0.00000000000000</div><div>Al      0.00000000000000      0.00000000000000      0.50000000000000</div><div>Al      0.25000000000000      0.00000000000000      0.75000000000000</div><div>Al      0.25000000000000      0.50000000000000      0.25000000000000</div><div>Al      0.75000000000000      0.00000000000000      0.25000000000000</div><div>Al      0.75000000000000      0.50000000000000      0.75000000000000</div><div>Al      0.00000000000000      0.25000000000000      0.75000000000000</div><div>Al      0.00000000000000      0.75000000000000      0.25000000000000</div><div>Al      0.50000000000000      0.25000000000000      0.25000000000000</div><div>Al      0.50000000000000      0.75000000000000      0.75000000000000</div><div>Al      0.25000000000000      0.75000000000000      0.00000000000000</div><div>Al      0.25000000000000      0.25000000000000      0.50000000000000</div><div>Al      0.75000000000000      0.75000000000000      0.50000000000000</div><div>Al      0.75000000000000      0.25000000000000      0.00000000000000</div><div> O      0.26440000000000      0.26440000000000      0.26440000000000</div><div> O      0.26440000000000      0.76440000000000      0.76440000000000</div><div> O      0.76440000000000      0.26440000000000      0.76440000000000</div><div> O      0.76440000000000      0.76440000000000      0.26440000000000</div><div> O      0.01440000000000      0.23560000000000      0.51440000000000</div><div> O      0.01440000000000      0.73560000000000      0.01440000000000</div><div> O      0.51440000000000      0.23560000000000      0.01440000000000</div><div> O      0.51440000000000      0.73560000000000      0.51440000000000</div><div> O      0.48560000000000      0.76440000000000      0.98560000000000</div><div> O      0.48560000000000      0.26440000000000      0.48560000000000</div><div> O      0.98560000000000      0.76440000000000      0.48560000000000</div><div> O      0.98560000000000      0.26440000000000      0.98560000000000</div><div> O      0.76440000000000      0.48560000000000      0.98560000000000</div><div> O      0.76440000000000      0.98560000000000      0.48560000000000</div><div> O      0.26440000000000      0.48560000000000      0.48560000000000</div><div> O      0.26440000000000      0.98560000000000      0.98560000000000</div><div> O      0.23560000000000      0.01440000000000      0.51440000000000</div><div> O      0.23560000000000      0.51440000000000      0.01440000000000</div><div> O      0.73560000000000      0.01440000000000      0.01440000000000</div><div> O      0.73560000000000      0.51440000000000      0.51440000000000</div><div> O      0.73560000000000      0.23560000000000      0.23560000000000</div><div> O      0.73560000000000      0.73560000000000      0.73560000000000</div><div> O      0.23560000000000      0.23560000000000      0.73560000000000</div><div> O      0.23560000000000      0.73560000000000      0.23560000000000</div><div> O      0.01440000000000      0.51440000000000      0.23560000000000</div><div> O      0.01440000000000      0.01440000000000      0.73560000000000</div><div> O      0.51440000000000      0.51440000000000      0.73560000000000</div><div> O      0.51440000000000      0.01440000000000      0.23560000000000</div><div> O      0.48560000000000      0.98560000000000      0.76440000000000</div><div> O      0.48560000000000      0.48560000000000      0.26440000000000</div><div> O      0.98560000000000      0.98560000000000      0.26440000000000</div><div> O      0.98560000000000      0.48560000000000      0.76440000000000</div><div><br></div><div>K_POINTS automatic</div><div>2  2  2   0 0 0</div><div><br></div><div>CELL_PARAMETERS</div><div>    15.27919160755835      0.00000000000000      0.00000000000000</div><div>     0.00000000000000     15.27919160755835      0.00000000000000</div><div>     0.00000000000000      0.00000000000000     15.27919160755835</div><div><br></div><div><br></div></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-04-16 9:50 GMT+02:00 Éric Germaneau <span dir="ltr"><<a href="mailto:germaneau@sjtu.edu.cn" target="_blank">germaneau@sjtu.edu.cn</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
  <div bgcolor="#CCCCFF" text="#333399">
    Here are the structures in fractional coordinates using P1 symmetry.<br>
    That may helps.<div><div class="h5"><br>
    <br>
    <div>On 04/16/2015 03:10 PM, Winfred Mulwa
      wrote:<br>
    </div>
    </div></div><blockquote type="cite"><div><div class="h5">
      <div dir="ltr">
        <div>
          <div>
            <div>Dear all,<br>
            </div>
            Please somebody help, how do i convert the attached cif file<br>
          </div>
          to pwi. <br>
        </div>
        Regards<br>
        <div>
          <div>
            <div>
              <div>
                <div>
                  <div dir="ltr">
                    <div>Mulwa Winfred.<br>
                      D Phil Student, Computational Material Science
                      Group,<br>
                      University of the Free State - QwaQwa,<br>
                    </div>
                    South Africa.<br>
                  </div>
                </div>
              </div>
            </div>
          </div>
        </div>
      </div>
      <br>
      <fieldset></fieldset>
      <br>
      </div></div><pre>_______________________________________________
Pw_forum mailing list
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></pre><span class="HOEnZb"><font color="#888888">
    </font></span></blockquote><span class="HOEnZb"><font color="#888888">
    <br>
    <div>-- <br>
      <font color="#333399">
        Éric Germaneau (艾海克), Specialist<br>
        Center for High Performance Computing<br>
        Shanghai Jiao Tong University<br>
        Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240
        China<br>
        <a href="mailto:M:germaneau@sjtu.edu.cn" target="_blank">M:germaneau@sjtu.edu.cn</a> P:<a href="tel:%2B86-136-4161-6480" value="+8613641616480" target="_blank">+86-136-4161-6480</a>
        W:<a href="http://hpc.sjtu.edu.cn" target="_blank">http://hpc.sjtu.edu.cn</a>
      </font>
    </div>
  </font></span></div>

<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><pre>------------------------------------------------------------
Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a>  <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre></div></div>
</div>