data_[Pm12Se4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [11.6323]
_cell_length_b [11.6323]
_cell_length_c [5.6631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Pm3SeS3]
_chemical_formula_sum '[Pm12 Se4 S12]'
_cell_volume [766.2771]
_cell_formula_units_Z [4]
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
[
  Pm  Pm0  8  0.1222  0.6285  0.5000  1
  Pm  Pm1  4  0.1244  0.8756  0.0000  1
  Se  Se2  4  0.1259  0.1259  0.0000  1
  S  S3  8  0.1182  0.6269  0.0000  1
  S  S4  4  0.1332  0.8668  0.5000  1
]