# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ullmanite'
_chemical_formula_sum 'Ni S Sb'
 
loop_
_publ_author_name
 'Yoshio Tak\'{e}uchi'
_journal_name_full
;
Mineralogical Journal
;
_journal_volume 2
_journal_year 1957
_journal_page_first 90
_journal_page_last 102
_publ_Section_title
;
 The Absolute Structure of Ullmanite, NiSbS
;

_aflow_proto 'ABC_cP12_198_a_a_a' 
_aflow_params 'a,x1,x2,x3' 
_aflow_params_values '5.881,-0.024,0.39,0.875' 
_aflow_Strukturbericht 'F0_1' 
_aflow_Pearson 'cP12' 

_symmetry_space_group_name_Hall "P 2ac 2ab 3 P2_13"
_symmetry_space_group_name_H-M "P 21 3"
_symmetry_Int_Tables_number 198

_cell_length_a    5.88100
_cell_length_b    5.88100
_cell_length_c    5.88100
_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+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 y,z,x
6 y+1/2,-z+1/2,-x
7 -y,z+1/2,-x+1/2
8 -y+1/2,-z,x+1/2
9 z,x,y
10 z+1/2,-x+1/2,-y
11 -z,x+1/2,-y+1/2
12 -z+1/2,-x,y+1/2
 
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
Ni1 Ni   4 a -0.02400 -0.02400 -0.02400 1.00000
S1  S    4 a 0.39000  0.39000  0.39000  1.00000
Sb1 Sb   4 a 0.87500  0.87500  0.87500  1.00000
