# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Hazelwoodite'
_chemical_formula_sum 'Ni3 S2'
 
loop_
_publ_author_name
 'John B. Parise'
_journal_name_full
;
Acta Crystallographica B
;
_journal_volume 36
_journal_year 1980
_journal_page_first 1179
_journal_page_last 1180
_publ_Section_title
;
 Structure of Hazelwoodite (Ni$_3$S$_2$
;

_aflow_proto 'A3B2_hR5_155_e_c' 
_aflow_params 'a,c/a,x1,y2' 
_aflow_params_values '5.73296,1.24097324942,0.2521,0.2449' 
_aflow_Strukturbericht 'D5_e' 
_aflow_Pearson 'hR5' 

_symmetry_space_group_name_Hall "R 3 2"
_symmetry_space_group_name_H-M "R 32:H"
_symmetry_Int_Tables_number 155

_cell_length_a    5.73296
_cell_length_b    5.73296
_cell_length_c    7.11445
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 120.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 -x,-x+y,-z
6 x-y,-y,-z
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 y+1/3,x+2/3,-z+2/3
11 -x+1/3,-x+y+2/3,-z+2/3
12 x-y+1/3,-y+2/3,-z+2/3
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+1/3
17 -x+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,-y+1/3,-z+1/3
 
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
S1  S    6 c 0.00000 0.00000 0.25210 1.00000
Ni1 Ni   9 e 0.74490 0.00000 0.50000 1.00000
