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 [C2/m]
_cell_length_a [6.8563]
_cell_length_b [3.9395]
_cell_length_c [5.9394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaBrO2]
_chemical_formula_sum '[La2 Br2 O4]'
_cell_volume [157.9426]
_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  2  0.0000  0.5000  0.5000  1.0
  Br  Br1  2  0.0000  0.0000  0.0000  1.0
  O  O2  4  0.1463  0.0000  0.3401  1.0
]