data_[Na2Ca6Pr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7495]
_cell_length_b [4.0681]
_cell_length_c [8.1862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaCa3(PrS3)2]
_chemical_formula_sum '[Na2 Ca6 Pr4 S12]'
_cell_volume [574.8031]
_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
[
  Na  Na0  2  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  4  0.1630  0.0000  0.8354  1.0
  Ca  Ca2  2  0.0000  0.5000  0.5000  1.0
  Pr  Pr3  4  0.1628  0.0000  0.3273  1.0
  S  S4  4  0.0002  0.0000  0.2585  1.0
  S  S5  4  0.1672  0.5000  0.5861  1.0
  S  S6  4  0.1706  0.5000  0.0828  1.0
]