# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Bismuth triodide'
_chemical_formula_sum 'Bi I3'
 
loop_
_publ_author_name
 'H. Br\aekken'
_journal_name_full
;
Zeitschrift f\"{u}r Kristallographie - Crystalline Materials
;
_journal_volume 74
_journal_year 1930
_journal_page_first 67
_journal_page_last 72
_publ_Section_title
;
 IX. Die Kristallstruktur der Trijodide von Arsen, Antimon und Wismut
;

# Found in  Strukturbericht Vol. II, pp. 25-27

_aflow_proto 'AB3_hR8_148_c_f' 
_aflow_params 'a,c/a,x1,x2,y2,z2' 
_aflow_params_values '7.49626,2.75900649124,0.33333,0.088,0.755,0.421' 
_aflow_Strukturbericht 'D0_5' 
_aflow_Pearson 'hR8' 

_symmetry_space_group_name_Hall "-R 3"
_symmetry_space_group_name_H-M "R -3:H"
_symmetry_Int_Tables_number 148

_cell_length_a    7.49626
_cell_length_b    7.49626
_cell_length_c    20.68223
_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 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-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 -x+1/3,-y+2/3,-z+2/3
11 y+1/3,-x+y+2/3,-z+2/3
12 x-y+1/3,x+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 -x+2/3,-y+1/3,-z+1/3
17 y+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,x+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
Bi1 Bi   6 c 0.00000 0.00000 0.33333 1.00000
I1  I   18 f 0.00000 0.66700 0.08800 1.00000
