data_[La2Br2O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1028]
_cell_length_b [6.3333]
_cell_length_c [7.0499]
_cell_angle_alpha [65.3705]
_cell_angle_beta [89.8936]
_cell_angle_gamma [78.9623]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaBrO2]
_chemical_formula_sum '[La2 Br2 O4]'
_cell_volume [162.8152]
_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
[
  La  La0  1  0.1658  0.7597  0.2772  1.0
  La  La1  1  0.7183  0.6225  0.8971  1.0
  Br  Br2  1  0.3215  0.3323  0.7328  1.0
  Br  Br3  1  0.6918  0.1939  0.3964  1.0
  O  O4  1  0.1750  0.7525  0.9534  1.0
  O  O5  1  0.6529  0.8787  0.4977  1.0
  O  O6  1  0.7233  0.5839  0.2588  1.0
  O  O7  1  0.8922  0.1896  0.1682  1.0
]