data_[Pr6Nd4Sm2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0912]
_cell_length_b [12.2452]
_cell_length_c [7.0486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3Nd2SmS6]
_chemical_formula_sum '[Pr6 Nd4 Sm2 S12]'
_cell_volume [576.2010]
_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
[
  Pr  Pr0  4  0.0000  0.1681  0.5000  1.0
  Pr  Pr1  2  0.0000  0.5000  0.5000  1.0
  Nd  Nd2  4  0.0000  0.3333  0.0000  1.0
  Sm  Sm3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2463  0.1650  0.2444  1.0
  S  S5  4  0.2481  0.0000  0.7542  1.0
]