data_[Ca4Ru4Br4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ru  2.2000  1.3000  0.6610
  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 [10.9972]
_cell_length_b [7.4055]
_cell_length_c [6.8191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaRuBrO4]
_chemical_formula_sum '[Ca4 Ru4 Br4 O16]'
_cell_volume [540.0157]
_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  0.2282  0.0000  0.1136  1
  Ru  Ru1  4  0.1336  0.5000  0.2713  1
  Br  Br2  4  0.0113  0.0000  0.7517  1
  O  O3  8  0.1906  0.3190  0.1439  1
  O  O4  4  0.0289  0.5000  0.7831  1
  O  O5  4  0.2086  0.5000  0.5259  1
]