data_[K4Ga4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8167]
_cell_length_b [8.7128]
_cell_length_c [13.0835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KGaBr3]
_chemical_formula_sum '[K4 Ga4 Br12]'
_cell_volume [744.7566]
_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
[
  K  K0  4  0.2765  0.1291  0.7395  1.0
  Ga  Ga1  4  0.3743  0.5978  0.9384  1.0
  Br  Br2  4  0.1119  0.5116  0.7363  1.0
  Br  Br3  4  0.2058  0.6963  0.0342  1.0
  Br  Br4  4  0.4533  0.1829  0.0827  1.0
]