data_[La2Pr6S12]
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 [P2_1/m]
_cell_length_a [11.4600]
_cell_length_b [4.1705]
_cell_length_c [11.7637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(PrS2)3]
_chemical_formula_sum '[La2 Pr6 S12]'
_cell_volume [534.8362]
_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  2  0.0464  0.7500  0.6886  1.0
  Pr  Pr1  2  0.1612  0.7500  0.0849  1.0
  Pr  Pr2  2  0.3184  0.2500  0.4957  1.0
  Pr  Pr3  2  0.4348  0.7500  0.8309  1.0
  S  S4  2  0.0833  0.2500  0.9019  1.0
  S  S5  2  0.1123  0.7500  0.4608  1.0
  S  S6  2  0.1884  0.2500  0.2487  1.0
  S  S7  2  0.2568  0.2500  0.7237  1.0
  S  S8  2  0.4006  0.7500  0.0639  1.0
  S  S9  2  0.4767  0.7500  0.6099  1.0
]