data_[Ba10Er2S12]
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 [C2/m]
_cell_length_a [7.6829]
_cell_length_b [13.2723]
_cell_length_c [7.6459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5ErS6]
_chemical_formula_sum '[Ba10 Er2 S12]'
_cell_volume [733.3957]
_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  4  0.0000  0.1696  0.5000  1.0
  Ba  Ba1  4  0.0000  0.3341  0.0000  1.0
  Ba  Ba2  2  0.0000  0.5000  0.5000  1.0
  Er  Er3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2269  0.1507  0.2288  1.0
  S  S5  4  0.2226  0.0000  0.7686  1.0
]