data_[La12P4S2Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2855]
_cell_length_b [12.6296]
_cell_length_c [7.3275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6P2SCl3]
_chemical_formula_sum '[La12 P4 S2 Cl6]'
_cell_volume [635.7770]
_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  8  0.2411  0.8333  0.2232  1.0
  La  La1  4  0.2419  0.5000  0.2245  1.0
  P  P2  4  0.0000  0.3338  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  4  0.0000  0.1696  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]