data_[Ba4Ag4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5657]
_cell_length_b [10.0001]
_cell_length_c [4.8340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaAgBr3]
_chemical_formula_sum '[Ba4 Ag4 Br12]'
_cell_volume [704.0538]
_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  0.2442  0.0000  0.2558  1.0
  Ag  Ag1  4  0.0000  0.2997  0.5000  1.0
  Br  Br2  8  0.1472  0.1908  0.7468  1.0
  Br  Br3  4  0.1042  0.5000  0.2444  1.0
]