data_[Pr2Gd2B2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Gd  1.2000  1.8000  1.0750
  B  2.0400  0.8500  0.4100
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9695]
_cell_length_b [3.9695]
_cell_length_c [14.6764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PrGdBBr]
_chemical_formula_sum '[Pr2 Gd2 B2 Br2]'
_cell_volume [200.2741]
_cell_formula_units_Z [2]
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
[
  Pr  Pr0  2  0.3333  0.6667  0.4000  1
  Gd  Gd1  2  0.3333  0.6667  0.0910  1
  B  B2  1  0.0000  0.0000  0.0000  1
  B  B3  1  0.0000  0.0000  0.5000  1
  Br  Br4  2  0.3333  0.6667  0.7598  1
]