data_[Er8B2As2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  B  2.0400  0.8500  0.4100
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [5.5157]
_cell_length_b [5.5157]
_cell_length_c [11.1279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Er4BAsS2]
_chemical_formula_sum '[Er8 B2 As2 S4]'
_cell_volume [338.5373]
_cell_formula_units_Z [2]
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  0.0000  0.2484  1
  Er  Er1  4  0.0000  0.5000  0.0182  1
  B  B2  2  0.0000  0.5000  0.2500  1
  As  As3  2  0.0000  0.0000  0.5000  1
  S  S4  2  0.0000  0.0000  0.0000  1
  S  S5  2  0.0000  0.5000  0.7500  1
]