[Pw_forum] cif to pwi

[Éric Germaneau]

Here are the structures in fractional coordinates using P1 symmetry.
That may helps.

On 04/16/2015 03:10 PM, Winfred Mulwa wrote:
> Dear all,
> Please somebody help, how do i convert the attached cif file
> to pwi.
> Regards
> Mulwa Winfred.
> D Phil Student, Computational Material Science Group,
> University of the Free State - QwaQwa,
> South Africa.
>
>
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> Pw_forum mailing list
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-- 
Éric Germaneau (艾海克), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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TITLE Zn Al2 O4
CELL
  8.085400   8.085400   8.085400  90.000000  90.000000  90.000000
SYMMETRY NUMBER 1
SYMMETRY LABEL  P1
ATOMS
NAME         X           Y           Z
Zn           0.125000   0.125000   0.125000
Zn           0.875000   0.875000   0.875000
Zn           0.625000   0.125000   0.625000
Zn           0.375000   0.875000   0.375000
Zn           0.125000   0.625000   0.625000
Zn           0.875000   0.375000   0.375000
Zn           0.625000   0.625000   0.125000
Zn           0.375000   0.375000   0.875000
Al           0.500000   0.500000   0.500000
Al           0.250000   0.750000   0.000000
Al           0.250000   0.750000   1.000000
Al           0.750000   0.250000   0.000000
Al           0.750000   0.250000   1.000000
Al           0.750000   0.000000   0.250000
Al           0.750000   1.000000   0.250000
Al           0.250000  -0.000000   0.750000
Al           0.250000   1.000000   0.750000
Al           0.000000   0.250000   0.750000
Al           1.000000   0.250000   0.750000
Al           0.000000   0.750000   0.250000
Al           1.000000   0.750000   0.250000
Al           0.500000   0.000000   0.000000
Al           0.500000   0.000000   1.000000
Al           0.500000   1.000000   0.000000
Al           0.500000   1.000000   1.000000
Al           0.250000   0.250000   0.500000
Al           0.750000   0.750000   0.500000
Al           0.750000   0.500000   0.750000
Al           0.250000   0.500000   0.250000
Al           0.000000   0.500000   0.000000
Al          -0.000000   0.500000   1.000000
Al           1.000000   0.500000   0.000000
Al           1.000000   0.500000   1.000000
Al           0.500000   0.250000   0.250000
Al           0.500000   0.750000   0.750000
Al           0.000000   0.000000   0.500000
Al          -0.000000   1.000000   0.500000
Al           1.000000   0.000000   0.500000
Al           1.000000   1.000000   0.500000
O            0.264400   0.264400   0.264400
O            0.735600   0.735600   0.735600
O            0.485600   0.985600   0.764400
O            0.514400   0.014400   0.235600
O            0.985600   0.764400   0.485600
O            0.014400   0.235600   0.514400
O            0.764400   0.485600   0.985600
O            0.235600   0.514400   0.014400
O            0.014400   0.514400   0.235600
O            0.985600   0.485600   0.764400
O            0.514400   0.235600   0.014400
O            0.485600   0.764400   0.985600
O            0.235600   0.014400   0.514400
O            0.764400   0.985600   0.485600
O            0.264400   0.764400   0.764400
O            0.735600   0.235600   0.235600
O            0.485600   0.485600   0.264400
O            0.514400   0.514400   0.735600
O            0.985600   0.264400   0.985600
O            0.014400   0.735600   0.014400
O            0.014400   0.014400   0.735600
O            0.985600   0.985600   0.264400
O            0.514400   0.735600   0.514400
O            0.485600   0.264400   0.485600
O            0.764400   0.264400   0.764400
O            0.235600   0.735600   0.235600
O            0.264400   0.485600   0.485600
O            0.735600   0.514400   0.514400
O            0.735600   0.014400   0.014400
O            0.264400   0.985600   0.985600
O            0.764400   0.764400   0.264400
O            0.235600   0.235600   0.735600
EOF