data_[La6Pr8S16]
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 [C2/m]
_cell_length_a [11.6698]
_cell_length_b [11.6736]
_cell_length_c [8.2268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3(PrS2)4]
_chemical_formula_sum '[La6 Pr8 S16]'
_cell_volume [794.9839]
_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  0.5000  1.0
  La  La1  2  0.0000  0.5000  0.5000  1.0
  Pr  Pr2  4  0.2500  0.2500  0.0000  1.0
  Pr  Pr3  2  0.0000  0.0000  0.0000  1.0
  Pr  Pr4  2  0.0000  0.0000  0.5000  1.0
  S  S5  4  0.0000  0.2478  0.0000  1.0
  S  S6  4  0.0000  0.2495  0.5000  1.0
  S  S7  4  0.2466  0.0000  0.4946  1.0
  S  S8  4  0.2478  0.0000  0.9989  1.0
]