data_[La4P2S10]
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 [I4mm]
_cell_length_a [6.6519]
_cell_length_b [6.6519]
_cell_length_c [8.1569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [La2PS5]
_chemical_formula_sum '[La4 P2 S10]'
_cell_volume [360.9197]
_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  0.0000  0.5000  0.2596  1
  P  P1  2  0.0000  0.0000  0.9768  1
  S  S2  8  0.2372  0.2372  0.0136  1
  S  S3  2  0.0000  0.0000  0.7264  1
]