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Usually, if there is x-ray data on single crystals, the wyckoff positions are given there. Alternatively, one can use evolutionary algorithms such as USPEX to generate stable structures but this could be time consuming.
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<div>Cheers,</div>
<div>Vahid</div>
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<div>Vahid Askarpour</div>
<div>Department of physics and atmospheric science</div>
<div>Dalhousie University</div>
<div>Halifax, Canada</div>
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<div>On Mar 9, 2023, at 1:03 PM, sally issa <sally.issa1@outlook.com> wrote:</div>
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<span style="font-weight:bold;font-size:12px;">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div>Good morning all,
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<div style="direction: ltr;">Is there anyone have worked with orthorhombic cell? </div>
<div style="direction: ltr;">I want to define the unit cell for orthorhombic with 4 atoms:(0,y,1/4),(0,-y, 3/4), (1/2, y+1/2, 1/4) and (-1/2, -y+1/2, 3/4).</div>
<div style="direction: ltr;">With wyckoff position (4c). </div>
<div style="direction: ltr;">I don’t have idea how define y. </div>
<div style="direction: ltr;">Do you have suggestions ? </div>
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<div style="direction: ltr;">Thank you</div>
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