data_[La3Gd1Br4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Gd  1.2000  1.8000  1.0750
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.1079]
_cell_length_b [4.1079]
_cell_length_c [15.3429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [La3Gd(BrO)4]
_chemical_formula_sum '[La3 Gd1 Br4 O4]'
_cell_volume [258.9087]
_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
[
  La  La0  1  0.0000  0.0000  0.4198  1.0
  La  La1  1  0.0000  0.0000  0.9228  1.0
  La  La2  1  0.5000  0.5000  0.5792  1.0
  Gd  Gd3  1  0.5000  0.5000  0.0741  1.0
  Br  Br4  1  0.0000  0.0000  0.1770  1.0
  Br  Br5  1  0.0000  0.0000  0.6813  1.0
  Br  Br6  1  0.5000  0.5000  0.3190  1.0
  Br  Br7  1  0.5000  0.5000  0.8216  1.0
  O  O8  2  0.0000  0.5000  0.0026  1.0
  O  O9  2  0.0000  0.5000  0.5000  1.0
]