data_[La12As2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4683]
_cell_length_b [4.2439]
_cell_length_c [8.4588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6AsP2S3]
_chemical_formula_sum '[La12 As2 P4 S6]'
_cell_volume [645.7559]
_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  0.0017  0.0000  0.2537  1
  La  La1  4  0.1680  0.5000  0.0887  1
  La  La2  4  0.1682  0.5000  0.5800  1
  As  As3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1669  0.0000  0.3335  1
  S  S5  4  0.1660  0.0000  0.8332  1
  S  S6  2  0.0000  0.5000  0.5000  1
]