data_[La4P1S1O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8019]
_cell_length_b [3.9292]
_cell_length_c [6.8127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La4PSO2]
_chemical_formula_sum '[La4 P1 S1 O2]'
_cell_volume [171.6700]
_cell_formula_units_Z [1]
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  2  0.2407  0.0000  0.7188  1.0
  La  La1  2  0.2626  0.5000  0.2822  1.0
  P  P2  1  0.5000  0.5000  0.0000  1.0
  S  S3  1  0.0000  0.0000  0.0000  1.0
  O  O4  1  0.0000  0.5000  0.5000  1.0
  O  O5  1  0.5000  0.0000  0.5000  1.0
]