data_[Er4Pb1S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.9344]
_cell_length_b [5.7205]
_cell_length_c [8.1840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Er4PbS3]
_chemical_formula_sum '[Er4 Pb1 S3]'
_cell_volume [184.1960]
_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
[
  Er  Er0  2  0.5000  0.0000  0.2744  1
  Er  Er1  1  0.0000  0.5000  0.0000  1
  Er  Er2  1  0.0000  0.5000  0.5000  1
  Pb  Pb3  1  0.0000  0.0000  0.0000  1
  S  S4  2  0.5000  0.5000  0.2579  1
  S  S5  1  0.0000  0.0000  0.5000  1
]