data_[Ba4Y8Br32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1193]
_cell_length_b [11.7171]
_cell_length_c [11.1070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaY2Br8]
_chemical_formula_sum '[Ba4 Y8 Br32]'
_cell_volume [1933.6100]
_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  0.0280  0.2500  1
  Y  Y1  8  0.2158  0.2762  0.7704  1
  Br  Br2  8  0.0953  0.1163  0.5850  1
  Br  Br3  8  0.1305  0.4673  0.6710  1
  Br  Br4  8  0.1519  0.1720  0.9444  1
  Br  Br5  8  0.1523  0.2154  0.2954  1
]