data_[Cs6Pr4Nd2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pr  1.1300  1.8500  1.0600
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4034]
_cell_length_b [12.8224]
_cell_length_c [8.4738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Pr2NdS6]
_chemical_formula_sum '[Cs6 Pr4 Nd2 S12]'
_cell_volume [769.5642]
_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
[
  Cs  Cs0  4  0.0000  0.1669  0.5000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.5000  1.0
  Pr  Pr2  4  0.0000  0.3333  0.0000  1.0
  Nd  Nd3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2282  0.1658  0.1873  1.0
  S  S5  4  0.2309  0.5000  0.1874  1.0
]