data_[Ca2Pr6Nd4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [7.0680]
_cell_length_b [12.2239]
_cell_length_c [7.0748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaPr3(NdS3)2]
_chemical_formula_sum '[Ca2 Pr6 Nd4 S12]'
_cell_volume [576.1129]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1.0
  Pr  Pr1  4  0.0000  0.1675  0.5000  1.0
  Pr  Pr2  2  0.0000  0.5000  0.5000  1.0
  Nd  Nd3  4  0.0000  0.3330  0.0000  1.0
  S  S4  8  0.2447  0.1640  0.2441  1.0
  S  S5  4  0.2456  0.0000  0.7571  1.0
]