data_[Ba6Sc4Bi8]
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 [15.7411]
_cell_length_b [5.0104]
_cell_length_c [10.7657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(ScBi2)2]
_chemical_formula_sum '[Ba6 Sc4 Bi8]'
_cell_volume [723.3670]
_cell_formula_units_Z [2]
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  0.1341  0.5000  0.7325  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  4  0.1848  0.5000  0.3581  1.0
  Bi  Bi3  4  0.0976  0.0000  0.4080  1.0
  Bi  Bi4  4  0.1805  0.5000  0.0919  1.0
]