data_[Ba4Pm6S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1802]
_cell_length_b [12.4220]
_cell_length_c [7.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2(PmS2)3]
_chemical_formula_sum '[Ba4 Pm6 S12]'
_cell_volume [652.4825]
_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  0.1674  0.5000  1
  Pm  Pm1  4  0.0000  0.3359  0.0000  1
  Pm  Pm2  2  0.0000  0.0000  0.0000  1
  S  S3  8  0.2351  0.1688  0.2127  1
  S  S4  4  0.2425  0.5000  0.2160  1
]