data_[Ga4Ni4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.6588]
_cell_length_b [7.6329]
_cell_length_c [9.1450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GaNiBr5]
_chemical_formula_sum '[Ga4 Ni4 Br20]'
_cell_volume [1023.2311]
_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
[
  Ga  Ga0  4  0.1475  0.7500  0.9997  1
  Ni  Ni1  4  0.0443  0.2500  0.6418  1
  Br  Br2  8  0.1163  0.0165  0.8846  1
  Br  Br3  4  0.0000  0.0000  0.5000  1
  Br  Br4  4  0.1080  0.7500  0.2561  1
  Br  Br5  4  0.1835  0.2500  0.4999  1
]