data_[Ba6Y4Th2Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1675]
_cell_length_b [14.1509]
_cell_length_c [8.5655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Y2ThBi6]
_chemical_formula_sum '[Ba6 Y4 Th2 Bi12]'
_cell_volume [938.5948]
_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  0.0000  0.1659  0.5000  1
  Ba  Ba1  2  0.0000  0.5000  0.5000  1
  Y  Y2  4  0.0000  0.3330  0.0000  1
  Th  Th3  2  0.0000  0.0000  0.0000  1
  Bi  Bi4  8  0.2398  0.1681  0.2150  1
  Bi  Bi5  4  0.2347  0.5000  0.2140  1
]