# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Molybdenum Boride'
_chemical_formula_sum 'Mo2 B5'
 
loop_
_publ_author_name
 'Roland Kiessling'
_journal_name_full
;
Acta Chemica Scandinavica
;
_journal_volume 1
_journal_year 1947
_journal_page_first 893
_journal_page_last 916
_publ_Section_title
;
 The Crystal Structures of Molybdenum and Tungsten Borides
;

_aflow_proto 'A5B2_hR7_166_a2c_c' 
_aflow_params 'a,c/a,x2,x3,x4' 
_aflow_params_values '3.011,6.9511790103,0.186,0.33333,0.075' 
_aflow_Strukturbericht 'D8_i' 
_aflow_Pearson 'hR7' 

_symmetry_space_group_name_Hall "-R 3 2"
_symmetry_space_group_name_H-M "R -3 m:H"
_symmetry_Int_Tables_number 166

_cell_length_a    3.01100
_cell_length_b    3.01100
_cell_length_c    20.93000
_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,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 x,x-y,z
12 -x+y,y,z
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 y+1/3,x+2/3,-z+2/3
17 -x+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,-y+2/3,-z+2/3
19 -x+1/3,-y+2/3,-z+2/3
20 y+1/3,-x+y+2/3,-z+2/3
21 x-y+1/3,x+2/3,-z+2/3
22 -y+1/3,-x+2/3,z+2/3
23 x+1/3,x-y+2/3,z+2/3
24 -x+y+1/3,y+2/3,z+2/3
25 x+2/3,y+1/3,z+1/3
26 -y+2/3,x-y+1/3,z+1/3
27 -x+y+2/3,-x+1/3,z+1/3
28 y+2/3,x+1/3,-z+1/3
29 -x+2/3,-x+y+1/3,-z+1/3
30 x-y+2/3,-y+1/3,-z+1/3
31 -x+2/3,-y+1/3,-z+1/3
32 y+2/3,-x+y+1/3,-z+1/3
33 x-y+2/3,x+1/3,-z+1/3
34 -y+2/3,-x+1/3,z+1/3
35 x+2/3,x-y+1/3,z+1/3
36 -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
B1  B    3 a 0.00000 0.00000 0.00000 1.00000
B2  B    6 c 0.00000 0.00000 0.18600 1.00000
B3  B    6 c 0.00000 0.00000 0.33333 1.00000
Mo1 Mo   6 c 0.00000 0.00000 0.07500 1.00000
