data_[Ba10Si2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.7321]
_cell_length_b [10.7321]
_cell_length_c [6.7268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba5SiBr4]
_chemical_formula_sum '[Ba10 Si2 Br8]'
_cell_volume [774.7690]
_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  8  0.0975  0.7185  0.0000  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  Si  Si2  2  0.0000  0.0000  0.0000  1
  Br  Br3  8  0.0971  0.6941  0.5000  1
]