data_[Pm4Nd6Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4175]
_cell_length_b [3.9820]
_cell_length_c [8.0577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm2Nd3ScS6]
_chemical_formula_sum '[Pm4 Nd6 Sc2 S12]'
_cell_volume [543.2788]
_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  4  0.1660  0.0000  0.3333  1
  Nd  Nd1  4  0.1697  0.0000  0.8349  1
  Nd  Nd2  2  0.0000  0.5000  0.5000  1
  Sc  Sc3  2  0.0000  0.5000  0.0000  1
  S  S4  4  0.0012  0.0000  0.7711  1
  S  S5  4  0.1574  0.5000  0.0808  1
  S  S6  4  0.1673  0.5000  0.5817  1
]