CRYSTAL input from cif

Feature Requests item #2975229, was opened at 2010-03-23 13:43
Message generated for change (Tracker Item Submitted) made by nobody
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Category: Commands / Extensions
Group: v 1.0.0
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: CRYSTAL input from cif

Initial Comment:
I have large molecule to setup CRYSTAL’09 calcs, would appreciate direct a,b,c, alpha,beta,gamma and fractional coords input generation from cif files

Format should be:
TEST18 - (COOH)2.2(H20) - MOLECULAR CALCULATION //title
CRYSTAL //crystalline calcs
1 0 0 //symmetry selection, leave 1 0 0
P 1 21/N 1 //space group
6.0968 3.4975 11.9462 105.78 //a b c alpha beta gamma
7 //number of atoms in unit cell
6 -0.04507 0.05869 0.05196 //atomic number and fractional coords
8 0.08539 -0.05636 0.15013 //atomic number and fractional coords
8 -0.22146 0.24248 0.03627 //atomic number and fractional coords
8 -0.45139 0.63112 0.17877 //atomic number and fractional coords
1 0.0332 0.0299 0.2137 //atomic number and fractional coords
1 -0.5659 0.6806 0.1159 //atomic number and fractional coords
1 -0.3714 0.4731 0.1563 //atomic number and fractional coords
END //end


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