data_[Li4Ca4Pr8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [Cmcm]
_cell_length_a [3.9931]
_cell_length_b [13.3138]
_cell_length_c [14.1582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiCa(PrS2)2]
_chemical_formula_sum '[Li4 Ca4 Pr8 S16]'
_cell_volume [752.6933]
_cell_formula_units_Z [4]
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
[
  Li  Li0  4  0.0000  0.1507  0.2500  1.0
  Ca  Ca1  4  0.0000  0.1171  0.7500  1.0
  Pr  Pr2  8  0.0000  0.3683  0.5590  1.0
  S  S3  8  0.0000  0.2767  0.1269  1.0
  S  S4  4  0.0000  0.0000  0.0000  1.0
  S  S5  4  0.0000  0.4545  0.7500  1.0
]