# CIF file

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'T-50 Boron'
_chemical_formula_sum 'B'

loop_
_publ_author_name
 'J. L. Hoard'
 'R. E. Hughes'
 'D. E. Sands'
_journal_name_full
;
Journal of the American Chemical Society
;
_journal_volume 80
_journal_year 1958
_journal_page_first 4507
_journal_page_last 4515
_publ_Section_title
;
 The Structure of Tetragonal Boron
;

# Found in  Donohue, Chapter 5, pp. 48-56

_aflow_proto 'A_tP50_134_b2m2n'
_aflow_params 'a,c/a,x2,z2,x3,z3,x4,y4,z4,x5,y5,z5'
_aflow_params_values '8.74,0.575514874142,0.0048,0.1685,0.1305,0.628,0.1695,0.5228,0.1635,0.0753,0.3383,0.1485'
_aflow_Strukturbericht 'A_g'
_aflow_Pearson 'tP50'

_symmetry_space_group_name_Hall "-P 4ac 2bc"
_symmetry_space_group_name_H-M "P 42/n n m:2"
_symmetry_Int_Tables_number 134

_cell_length_a    8.74000
_cell_length_b    8.74000
_cell_length_c    5.03000
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y+1/2,-z+1/2
3 -x+1/2,y,-z+1/2
4 -x+1/2,-y+1/2,z
5 -y+1/2,-x+1/2,-z
6 -y+1/2,x,z+1/2
7 y,-x+1/2,z+1/2
8 y,x,-z
9 -x,-y,-z
10 -x,y+1/2,z+1/2
11 x+1/2,-y,z+1/2
12 x+1/2,y+1/2,-z
13 y+1/2,x+1/2,z
14 y+1/2,-x,-z+1/2
15 -y,x+1/2,-z+1/2
16 -y,-x,z

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   2 b 0.75000  0.25000  0.25000 1.00000
B2 B   8 m 0.00480 -0.00480  0.16850 1.00000
B3 B   8 m 0.13050  0.86950  0.62800 1.00000
B4 B  16 n 0.16950  0.52280  0.16350 1.00000
B5 B  16 n 0.07530  0.33830  0.14850 1.00000
