data_[Ca4Fe4Br4O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  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 [10.2052]
_cell_length_b [3.8517]
_cell_length_c [8.8537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaFeBrO2]
_chemical_formula_sum '[Ca4 Fe4 Br4 O8]'
_cell_volume [337.8326]
_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  0.1039  0.5000  0.2841  1
  Fe  Fe1  4  0.1392  0.0000  0.0007  1
  Br  Br2  4  0.1627  0.5000  0.6287  1
  O  O3  4  0.0227  0.0000  0.1588  1
  O  O4  4  0.1850  0.5000  0.0570  1
]