data_[Gd2H2I1Br1O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9772]
_cell_length_b [3.9772]
_cell_length_c [10.6647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Gd2H2IBrO2]
_chemical_formula_sum '[Gd2 H2 I1 Br1 O2]'
_cell_volume [146.0923]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9838  1
  Gd  Gd1  1  0.6667  0.3333  0.4994  1
  H  H2  1  0.3333  0.6667  0.3529  1
  H  H3  1  0.3333  0.6667  0.8235  1
  I  I4  1  0.6667  0.3333  0.1912  1
  Br  Br5  1  0.0000  0.0000  0.6855  1
  O  O6  1  0.3333  0.6667  0.4448  1
  O  O7  1  0.3333  0.6667  0.9153  1
]