data_[Ba4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7313]
_cell_length_b [5.7953]
_cell_length_c [9.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaBr3]
_chemical_formula_sum '[Ba4 Br12]'
_cell_volume [609.2976]
_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  0.2070  0.5000  0.2450  1.0
  Br  Br1  8  0.0729  0.2466  0.8604  1.0
  Br  Br2  4  0.2060  0.5000  0.5929  1.0
]