data_[Ba8Er4Sc4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2028]
_cell_length_b [17.0219]
_cell_length_c [13.4075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ErScS5]
_chemical_formula_sum '[Ba8 Er4 Sc4 S20]'
_cell_volume [959.1687]
_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  0.1057  0.6859  1.0
  Ba  Ba1  4  0.0000  0.1439  0.3053  1.0
  Er  Er2  4  0.0000  0.2122  0.0176  1.0
  Sc  Sc3  4  0.0000  0.4723  0.4531  1.0
  S  S4  4  0.0000  0.0521  0.0470  1.0
  S  S5  4  0.0000  0.2833  0.6499  1.0
  S  S6  4  0.0000  0.3224  0.3881  1.0
  S  S7  4  0.0000  0.3717  0.9979  1.0
  S  S8  4  0.0000  0.4905  0.7790  1.0
]