data_[Ba4Sc4Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2733]
_cell_length_b [5.2611]
_cell_length_c [6.6578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaScBi2]
_chemical_formula_sum '[Ba4 Sc4 Bi8]'
_cell_volume [588.1906]
_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
[
  Ba  Ba0  4  0.1241  0.0000  0.5908  1.0
  Sc  Sc1  4  0.1549  0.5000  0.0646  1.0
  Bi  Bi2  4  0.0034  0.5000  0.2487  1.0
  Bi  Bi3  4  0.2270  0.0000  0.2031  1.0
]