data_[Gd3Br9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [17.1793]
_cell_length_b [17.1793]
_cell_length_c [11.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [GdBr3]
_chemical_formula_sum '[Gd3 Br9]'
_cell_volume [2870.3173]
_cell_formula_units_Z [3]
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
[
  Gd  Gd0  2  0.3333  0.6667  0.3346  1
  Gd  Gd1  1  0.3333  0.6667  0.0000  1
  Br  Br2  6  0.1976  0.6426  0.1683  1
  Br  Br3  3  0.2188  0.5303  0.5000  1
]