data_[La20Ga8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.1532]
_cell_length_b [8.1532]
_cell_length_c [14.6104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [La5Ga2Br]
_chemical_formula_sum '[La20 Ga8 Br4]'
_cell_volume [971.2297]
_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
[
  La  La0  16  0.1636  0.3364  0.3563  1
  La  La1  4  0.0000  0.0000  0.0000  1
  Ga  Ga2  8  0.1256  0.3744  0.0000  1
  Br  Br3  4  0.0000  0.0000  0.2500  1
]