data_[Pm2Nb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8615]
_cell_length_b [4.9227]
_cell_length_c [8.4821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm(NbS3)2]
_chemical_formula_sum '[Pm2 Nb4 S12]'
_cell_volume [422.9711]
_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
[
  Pm  Pm0  2  0.0000  0.0000  0.5000  1
  Nb  Nb1  4  0.1940  0.0000  0.0796  1
  S  S2  4  0.0267  0.0000  0.1892  1
  S  S3  4  0.1501  0.5000  0.5950  1
  S  S4  4  0.2047  0.5000  0.1120  1
]