data_[Ba10Dy2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Dy  1.2200  1.7500  1.1310
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6967]
_cell_length_b [13.3025]
_cell_length_c [7.6670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5DyS6]
_chemical_formula_sum '[Ba10 Dy2 S12]'
_cell_volume [739.1831]
_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  0.1698  0.5000  1.0
  Ba  Ba1  4  0.0000  0.3340  0.0000  1.0
  Ba  Ba2  2  0.0000  0.5000  0.5000  1.0
  Dy  Dy3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2283  0.1516  0.2303  1.0
  S  S5  4  0.2241  0.0000  0.7675  1.0
]