data_[Y4Er4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1722]
_cell_length_b [10.0125]
_cell_length_c [6.5698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YErS3]
_chemical_formula_sum '[Y4 Er4 S12]'
_cell_volume [471.7868]
_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
[
  Y  Y0  4  0.0957  0.2500  0.0422  1.0
  Er  Er1  4  0.0000  0.0000  0.5000  1.0
  S  S2  8  0.1852  0.5824  0.8231  1.0
  S  S3  4  0.0640  0.7500  0.3425  1.0
]