data_[La4Er4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5929]
_cell_length_b [3.9726]
_cell_length_c [8.6422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaErS3]
_chemical_formula_sum '[La4 Er4 S12]'
_cell_volume [500.6689]
_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  0.1151  0.5000  0.5890  1.0
  Er  Er1  4  0.1717  0.0000  0.1358  1.0
  S  S2  4  0.0369  0.0000  0.3358  1.0
  S  S3  4  0.1439  0.5000  0.9369  1.0
  S  S4  4  0.2441  0.5000  0.3343  1.0
]