data_[Ca4Re4Br4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Re  1.9000  1.3500  0.7125
  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 [10.8054]
_cell_length_b [7.4815]
_cell_length_c [9.1277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaReBrO4]
_chemical_formula_sum '[Ca4 Re4 Br4 O16]'
_cell_volume [659.8485]
_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  0.1950  0.0000  0.1915  1.0
  Re  Re1  4  0.1104  0.5000  0.3006  1.0
  Br  Br2  4  0.0853  0.0000  0.8453  1.0
  O  O3  8  0.1599  0.3097  0.2286  1.0
  O  O4  4  0.0698  0.5000  0.7712  1.0
  O  O5  4  0.1916  0.5000  0.5154  1.0
]