data_[Pm8P8S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5301]
_cell_length_b [5.4737]
_cell_length_c [17.0988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PmPS]
_chemical_formula_sum '[Pm8 P8 S8]'
_cell_volume [517.5794]
_cell_formula_units_Z [8]
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  4  0.0156  0.7500  0.3528  1
  Pm  Pm1  4  0.0161  0.2500  0.1379  1
  P  P2  8  0.1988  0.0424  0.5027  1
  S  S3  4  0.0119  0.7500  0.1830  1
  S  S4  4  0.0149  0.2500  0.3109  1
]