# CIF file

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Germanium disuphide'
_chemical_formula_sum 'Ge S2'

loop_
_publ_author_name
 'W. H. Zachariasen'
_journal_name_full
;
Journal of Chemical Physics
;
_journal_volume 4
_journal_year 1936
_journal_page_first 618
_journal_page_last 619
_publ_Section_title
;
 The Crystal Structure of Germanium Disulphide
;

# Found in  AMS Database

_aflow_proto 'AB2_oF72_43_ab_3b'
_aflow_params 'a,b/a,c/a,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,x5,y5,z5'
_aflow_params_values '11.66,1.91595197256,0.58833619211,0.0,0.125,0.13889,0.0,0.02222,0.08056,0.18333,0.15278,-0.01389,-0.18333,0.0625,0.125,0.27778'
_aflow_Strukturbericht 'C44'
_aflow_Pearson 'oF72'

_symmetry_space_group_name_Hall "F 2 -2d"
_symmetry_space_group_name_H-M "F d d 2"
_symmetry_Int_Tables_number 43

_cell_length_a    11.66000
_cell_length_b    22.34000
_cell_length_c    6.86000
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/4,y+1/4,z+1/4
4 x+1/4,-y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 -x+1/4,y+3/4,z+3/4
8 x+1/4,-y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 -x+3/4,y+1/4,z+3/4
12 x+3/4,-y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 -x+3/4,y+3/4,z+1/4
16 x+3/4,-y+3/4,z+1/4

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge1 Ge   8 a 0.00000  0.00000 0.00000 1.00000
Ge2 Ge  16 b 0.12500  0.13889 0.00000 1.00000
S1  S   16 b 0.02222  0.08056 0.18333 1.00000
S2  S   16 b 0.15278 -0.01389 -0.18333 1.00000
S3  S   16 b 0.06250  0.12500 0.27778 1.00000
