data_[Mg4Br4O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.5825]
_cell_length_b [3.2988]
_cell_length_c [6.3018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MgBrO2]
_chemical_formula_sum '[Mg4 Br4 O8]'
_cell_volume [232.6024]
_cell_formula_units_Z [4]
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
[
  Mg  Mg0  4  0.1614  0.7337  0.2731  1
  Br  Br1  4  0.1158  0.9394  0.7678  1
  O  O2  4  0.0274  0.1846  0.1321  1
  O  O3  4  0.2245  0.7523  0.6442  1
]