# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'beta Boron'
_chemical_formula_sum 'B'
 
loop_
_publ_author_name
 'D. Geist'
 'R. Kloss'
 'H. Follner'
_journal_name_full
;
Acta Crystallographica B
;
_journal_volume 26
_journal_year 1970
_journal_page_first 1800
_journal_page_last 1802
_publ_Section_title
;
 Verfeinerung des $β$-rhomboedrischen Bors
;

# Found in  Donohue, pp. 61-78

_aflow_proto 'A_hR105_166_bc9h4i' 
_aflow_params 'a,c/a,x2,x3,z3,x4,z4,x5,z5,x6,z6,x7,z7,x8,z8,x9,z9,x10,z10,x11,z11,x12,y12,z12,x13,y13,z13,x14,y14,z14,x15,y15,z15' 
_aflow_params_values '10.96,2.17974452555,0.3848,0.3843,0.21309,0.4895,0.21780,0.3873,0.56899,0.1991,0.50609,0.1983,0.68740,0.1032,0.49209,0.9933,0.66980,0.1008,0.83740,0.0025,0.16801,0.3622,0.58109,0.0976,0.3765,0.68261,0.2024,0.1673,0.55209,0.8921,0.1777,0.3473,0.0033' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'hR105' 

_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    10.96000
_cell_length_b    10.96000
_cell_length_c    23.89000
_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 b 0.00000  0.00000  0.50000 1.00000
B2  B   6 c 0.00000  0.00000  0.38480 1.00000
B3  B  18 h 0.05707  -0.05707 0.32723 1.00000
B4  B  18 h 0.42390  0.57610  0.06560 1.00000
B5  B  18 h 0.27277  0.72723  0.11453 1.00000
B6  B  18 h 0.89767  0.10233  0.30143 1.00000
B7  B  18 h 0.17030  0.82970  0.02800 1.00000
B8  B  18 h 0.87037  0.12963  0.23283 1.00000
B9  B  18 h 0.77450  0.22550  0.21880 1.00000
B10 B  18 h 0.08780  -0.08780 0.01300 1.00000
B11 B  18 h -0.05517 0.05517  0.05767 1.00000
B12 B  36 i 0.34857  -0.08397 0.01363 1.00000
B13 B  36 i 0.28933  0.88477  0.08717 1.00000
B14 B  36 i -0.03653 0.31173  0.20383 1.00000
B15 B  36 i 0.00160  0.17280  0.17610 1.00000
