data_[Ba2Er2S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.4912]
_cell_length_b [5.8971]
_cell_length_c [8.9388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaErS3]
_chemical_formula_sum '[Ba2 Er2 S6]'
_cell_volume [289.4567]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.8787  1
  Er  Er1  2  0.5000  0.0000  0.5298  1
  S  S2  4  0.5000  0.2500  0.2808  1
  S  S3  2  0.0000  0.0000  0.5295  1
]