data_[La6Pr2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pr  1.1300  1.8500  1.0600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.3095]
_cell_length_b [11.7301]
_cell_length_c [4.1294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [La3PrS4]
_chemical_formula_sum '[La6 Pr2 S8]'
_cell_volume [402.4916]
_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
[
  La  La0  4  0.2500  0.2500  0.0000  1.0
  La  La1  2  0.0000  0.5000  0.5000  1.0
  Pr  Pr2  2  0.0000  0.0000  0.5000  1.0
  S  S3  4  0.0000  0.2492  0.5000  1.0
  S  S4  4  0.2488  0.0000  0.0000  1.0
]