# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'KB6H6'
_chemical_formula_sum 'B6 H6 K'

loop_
_publ_author_name
 'J. A. Wunderlich'
 'W. N. Lipscomb'
_journal_name_full_name
;
 Journal of the American Chemical Society
;
_journal_volume 82
_journal_year 1960
_journal_page_first 4427
_journal_page_last 4428
_publ_Section_title
;
 Structure of B$_{12}$H$_{12}^{-2}$ Ion
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'KB$_{6}$H$_{6}$ Structure'
_aflow_proto 'A6B6C_cF104_202_h_h_c'
_aflow_params 'a,y_{2},z_{2},y_{3},z_{3}'
_aflow_params_values '10.6100296668,0.5827,0.6359,0.638,0.72'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'cF104'

_cell_length_a    10.6100296668
_cell_length_b    10.6100296668
_cell_length_c    10.6100296668
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "F 2/m -3"
_symmetry_Int_Tables_number 202
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z
4 -x,-y,z
5 y,z,x
6 y,-z,-x
7 -y,z,-x
8 -y,-z,x
9 z,x,y
10 z,-x,-y
11 -z,x,-y
12 -z,-x,y
13 -x,-y,-z
14 -x,y,z
15 x,-y,z
16 x,y,-z
17 -y,-z,-x
18 -y,z,x
19 y,-z,x
20 y,z,-x
21 -z,-x,-y
22 -z,x,y
23 z,-x,y
24 z,x,-y
25 x,y+1/2,z+1/2
26 x,-y+1/2,-z+1/2
27 -x,y+1/2,-z+1/2
28 -x,-y+1/2,z+1/2
29 y,z+1/2,x+1/2
30 y,-z+1/2,-x+1/2
31 -y,z+1/2,-x+1/2
32 -y,-z+1/2,x+1/2
33 z,x+1/2,y+1/2
34 z,-x+1/2,-y+1/2
35 -z,x+1/2,-y+1/2
36 -z,-x+1/2,y+1/2
37 -x,-y+1/2,-z+1/2
38 -x,y+1/2,z+1/2
39 x,-y+1/2,z+1/2
40 x,y+1/2,-z+1/2
41 -y,-z+1/2,-x+1/2
42 -y,z+1/2,x+1/2
43 y,-z+1/2,x+1/2
44 y,z+1/2,-x+1/2
45 -z,-x+1/2,-y+1/2
46 -z,x+1/2,y+1/2
47 z,-x+1/2,y+1/2
48 z,x+1/2,-y+1/2
49 x+1/2,y,z+1/2
50 x+1/2,-y,-z+1/2
51 -x+1/2,y,-z+1/2
52 -x+1/2,-y,z+1/2
53 y+1/2,z,x+1/2
54 y+1/2,-z,-x+1/2
55 -y+1/2,z,-x+1/2
56 -y+1/2,-z,x+1/2
57 z+1/2,x,y+1/2
58 z+1/2,-x,-y+1/2
59 -z+1/2,x,-y+1/2
60 -z+1/2,-x,y+1/2
61 -x+1/2,-y,-z+1/2
62 -x+1/2,y,z+1/2
63 x+1/2,-y,z+1/2
64 x+1/2,y,-z+1/2
65 -y+1/2,-z,-x+1/2
66 -y+1/2,z,x+1/2
67 y+1/2,-z,x+1/2
68 y+1/2,z,-x+1/2
69 -z+1/2,-x,-y+1/2
70 -z+1/2,x,y+1/2
71 z+1/2,-x,y+1/2
72 z+1/2,x,-y+1/2
73 x+1/2,y+1/2,z
74 x+1/2,-y+1/2,-z
75 -x+1/2,y+1/2,-z
76 -x+1/2,-y+1/2,z
77 y+1/2,z+1/2,x
78 y+1/2,-z+1/2,-x
79 -y+1/2,z+1/2,-x
80 -y+1/2,-z+1/2,x
81 z+1/2,x+1/2,y
82 z+1/2,-x+1/2,-y
83 -z+1/2,x+1/2,-y
84 -z+1/2,-x+1/2,y
85 -x+1/2,-y+1/2,-z
86 -x+1/2,y+1/2,z
87 x+1/2,-y+1/2,z
88 x+1/2,y+1/2,-z
89 -y+1/2,-z+1/2,-x
90 -y+1/2,z+1/2,x
91 y+1/2,-z+1/2,x
92 y+1/2,z+1/2,-x
93 -z+1/2,-x+1/2,-y
94 -z+1/2,x+1/2,y
95 z+1/2,-x+1/2,y
96 z+1/2,x+1/2,-y
 
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
K1 K   8 c 0.25000 0.25000 0.25000 1.00000
B1 B  48 h 0.00000 0.58270 0.63590 1.00000
H1 H  48 h 0.00000 0.63800 0.72000 1.00000
