data_[Bi4B4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.8819]
_cell_length_b [8.0045]
_cell_length_c [7.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BiBSe2]
_chemical_formula_sum '[Bi4 B4 Se8]'
_cell_volume [448.6508]
_cell_formula_units_Z [4]
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
[
  Bi  Bi0  2  0.0212  0.0000  0.1193  1
  Bi  Bi1  2  0.0910  0.5000  0.5601  1
  B  B2  4  0.3648  0.3981  0.5350  1
  Se  Se3  4  0.3533  0.2637  0.2878  1
  Se  Se4  4  0.3745  0.2647  0.7824  1
]