data_[B36As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1368]
_cell_length_b [6.1368]
_cell_length_c [11.8948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B6As]
_chemical_formula_sum '[B36 As6]'
_cell_volume [387.9522]
_cell_formula_units_Z [6]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  B  B0  18  0.0329  0.5165  0.6946  1
  B  B1  18  0.1032  0.2064  0.8815  1
  As  As2  6  0.0000  0.0000  0.3994  1
]