data_[Pm2Ta4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7260]
_cell_length_b [4.8591]
_cell_length_c [8.5493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm(TaS3)2]
_chemical_formula_sum '[Pm2 Ta4 S12]'
_cell_volume [429.0337]
_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
  Ta  Ta1  4  0.1900  0.0000  0.0775  1
  S  S2  4  0.0211  0.0000  0.1876  1
  S  S3  4  0.1533  0.5000  0.6156  1
  S  S4  4  0.1926  0.5000  0.0958  1
]