data_[La4P4S16Cl4]
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 [13.7284]
_cell_length_b [9.0154]
_cell_length_c [7.0663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaPS4Cl]
_chemical_formula_sum '[La4 P4 S16 Cl4]'
_cell_volume [837.9250]
_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  4  0.1700  0.0000  0.0722  1.0
  P  P1  4  0.1608  0.5000  0.2746  1.0
  S  S2  8  0.2281  0.3258  0.1698  1.0
  S  S3  4  0.0027  0.5000  0.1504  1.0
  S  S4  4  0.1594  0.5000  0.5551  1.0
  Cl  Cl5  4  0.0102  0.0000  0.2459  1.0
]