data_[Bi8As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [9.4904]
_cell_length_b [11.6849]
_cell_length_c [18.0343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [BiAs]
_chemical_formula_sum '[Bi8 As8]'
_cell_volume [1999.8915]
_cell_formula_units_Z [8]
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  4  0.0804  0.3858  0.4849  1
  Bi  Bi1  2  0.0000  0.0000  0.5760  1
  Bi  Bi2  2  0.0000  0.5000  0.6253  1
  As  As3  4  0.0955  0.8673  0.4574  1
  As  As4  4  0.1794  0.0650  0.4571  1
]