data_[Ba2Ga4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0398]
_cell_length_b [10.1978]
_cell_length_c [7.0946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(GaBr4)2]
_chemical_formula_sum '[Ba2 Ga4 Br16]'
_cell_volume [990.2969]
_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  2  0.0000  0.0000  0.0000  1.0
  Ga  Ga1  4  0.2083  0.0000  0.6756  1.0
  Br  Br2  8  0.1202  0.1868  0.7522  1.0
  Br  Br3  4  0.1297  0.5000  0.1563  1.0
  Br  Br4  4  0.2041  0.0000  0.3363  1.0
]