data_[La12P4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0152]
_cell_length_b [13.6123]
_cell_length_c [7.3186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3PS6]
_chemical_formula_sum '[La12 P4 S24]'
_cell_volume [1097.3613]
_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
[
  La  La0  8  0.1892  0.1022  0.9707  1.0
  La  La1  4  0.0000  0.3958  0.9156  1.0
  P  P2  4  0.0000  0.1827  0.5634  1.0
  S  S3  8  0.1538  0.2547  0.6842  1.0
  S  S4  8  0.1614  0.4827  0.1938  1.0
  S  S5  4  0.0000  0.0373  0.6972  1.0
  S  S6  4  0.0000  0.2157  0.1119  1.0
]