data_[Er4In4Pb8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  In  1.7800  1.5500  0.9400
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9990]
_cell_length_b [17.6984]
_cell_length_c [13.0012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ErInPb2S5]
_chemical_formula_sum '[Er4 In4 Pb8 S20]'
_cell_volume [920.1703]
_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
[
  Er  Er0  4  0.0000  0.2065  0.0228  1.0
  In  In1  4  0.0000  0.4532  0.4371  1.0
  Pb  Pb2  4  0.0000  0.1266  0.6648  1.0
  Pb  Pb3  4  0.0000  0.1315  0.3125  1.0
  S  S4  4  0.0000  0.0472  0.0527  1.0
  S  S5  4  0.0000  0.2884  0.6662  1.0
  S  S6  4  0.0000  0.3139  0.3819  1.0
  S  S7  4  0.0000  0.3575  0.0132  1.0
  S  S8  4  0.0000  0.4821  0.7729  1.0
]