# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Millerite'
_chemical_formula_sum 'Ni S'
 
loop_
_publ_author_name
 'V. Rajamani'
 'C. T. Prewitt'
_journal_name_full
;
Canadian Mineralogist
;
_journal_volume 12
_journal_year 1974
_journal_page_first 253
_journal_page_last 257
_publ_Section_title
;
 The Crystal Structure of Millerite
;

# Found in  AMS Database

_aflow_proto 'AB_hR6_160_b_b' 
_aflow_params 'a,c/a,x1,z1,x2,z2' 
_aflow_params_values '9.619,0.327466472606,0.00019,0.26362,0.7288,0.39161' 
_aflow_Strukturbericht 'B13' 
_aflow_Pearson 'hR6' 

_symmetry_space_group_name_Hall "R 3 -2"
_symmetry_space_group_name_H-M "R 3 m:H"
_symmetry_Int_Tables_number 160

_cell_length_a    9.61900
_cell_length_b    9.61900
_cell_length_c    3.14990
_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
Ni1 Ni   9 b -0.08781 0.08781 0.08800 1.00000
S1  S    9 b 0.44573  0.55427 0.28307 1.00000
