data_[Bi6Sb6]
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
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.5392]
_cell_length_b [19.0012]
_cell_length_c [4.7384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [BiSb]
_chemical_formula_sum '[Bi6 Sb6]'
_cell_volume [408.6864]
_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
[
  Bi  Bi0  4  0.0000  0.1646  0.7983  1.0
  Bi  Bi1  2  0.0000  0.5000  0.7089  1.0
  Sb  Sb2  4  0.0000  0.3348  0.7670  1.0
  Sb  Sb3  2  0.0000  0.0000  0.7254  1.0
]