data_[Ba4Pm2Th2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pm  1.1300  1.8500  1.1100
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3697]
_cell_length_b [7.7470]
_cell_length_c [12.8262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2PmThS6]
_chemical_formula_sum '[Ba4 Pm2 Th2 S12]'
_cell_volume [604.3747]
_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  0.2243  0.5683  0.7485  1
  Pm  Pm1  2  0.0000  0.0000  0.5000  1
  Th  Th2  2  0.5000  0.0000  0.0000  1
  S  S3  4  0.1475  0.7013  0.4464  1
  S  S4  4  0.2446  0.2068  0.4435  1
  S  S5  4  0.3561  0.5339  0.2508  1
]