data_[Ba8Y4Er4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [Cmc2_1]
_cell_length_a [4.2582]
_cell_length_b [17.3142]
_cell_length_c [13.6270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2YErS5]
_chemical_formula_sum '[Ba8 Y4 Er4 S20]'
_cell_volume [1004.6731]
_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
[
  Ba  Ba0  4  0.0000  0.1032  0.6816  1.0
  Ba  Ba1  4  0.0000  0.1432  0.2975  1.0
  Y  Y2  4  0.0000  0.4687  0.4565  1.0
  Er  Er3  4  0.0000  0.2173  0.0184  1.0
  S  S4  4  0.0000  0.0612  0.0604  1.0
  S  S5  4  0.0000  0.2781  0.6492  1.0
  S  S6  4  0.0000  0.3158  0.3909  1.0
  S  S7  4  0.0000  0.3725  0.9962  1.0
  S  S8  4  0.0000  0.4915  0.7732  1.0
]