data_[Ca4Br8O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6393]
_cell_length_b [8.7076]
_cell_length_c [7.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(BrO3)2]
_chemical_formula_sum '[Ca4 Br8 O24]'
_cell_volume [599.0197]
_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
[
  Ca  Ca0  4  0.0000  0.1376  0.2500  1.0
  Br  Br1  8  0.1847  0.4455  0.2522  1.0
  O  O2  8  0.1309  0.0488  0.6301  1.0
  O  O3  8  0.1321  0.2922  0.0960  1.0
  O  O4  8  0.1548  0.3799  0.4436  1.0
]