data_[Bi8Sb4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [8.2980]
_cell_length_b [7.6636]
_cell_length_c [7.8178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Bi2SbSe]
_chemical_formula_sum '[Bi8 Sb4 Se4]'
_cell_volume [497.1511]
_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  4  0.1346  0.7500  0.0000  1
  Bi  Bi1  4  0.3828  0.2500  0.0000  1
  Sb  Sb2  4  0.1253  0.0825  0.7500  1
  Se  Se3  4  0.3781  0.5546  0.7500  1
]