data_[Ca6Tb2Th4Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  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 [7.9812]
_cell_length_b [13.8190]
_cell_length_c [7.9649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Tb(ThBi3)2]
_chemical_formula_sum '[Ca6 Tb2 Th4 Bi12]'
_cell_volume [828.0453]
_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
[
  Ca  Ca0  4  0.0000  0.1682  0.5000  1
  Ca  Ca1  2  0.0000  0.5000  0.5000  1
  Tb  Tb2  2  0.0000  0.0000  0.0000  1
  Th  Th3  4  0.0000  0.3336  0.0000  1
  Bi  Bi4  8  0.2463  0.1651  0.2443  1
  Bi  Bi5  4  0.2480  0.0000  0.7540  1
]