data_[Ca8Re16O80]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.6004]
_cell_length_b [7.1656]
_cell_length_c [14.2536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ca(ReO5)2]
_chemical_formula_sum '[Ca8 Re16 O80]'
_cell_volume [1822.8507]
_cell_formula_units_Z [8]
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  0.1900  0.1304  0.9624  1
  Ca  Ca1  4  0.4731  0.1285  0.3566  1
  Re  Re2  4  0.0079  0.1465  0.4918  1
  Re  Re3  4  0.1581  0.3493  0.3359  1
  Re  Re4  4  0.2583  0.1090  0.7281  1
  Re  Re5  4  0.4072  0.1088  0.5943  1
  O  O6  4  0.0086  0.3189  0.4044  1
  O  O7  4  0.0318  0.0782  0.9548  1
  O  O8  4  0.0555  0.1397  0.8159  1
  O  O9  4  0.0708  0.2102  0.6144  1
  O  O10  4  0.0955  0.2760  0.2148  1
  O  O11  4  0.1135  0.3615  0.0165  1
  O  O12  4  0.1334  0.4240  0.8684  1
  O  O13  4  0.1582  0.1853  0.4276  1
  O  O14  4  0.2055  0.9510  0.6304  1
  O  O15  4  0.2249  0.1107  0.8252  1
  O  O16  4  0.2470  0.6456  0.8378  1
  O  O17  4  0.2499  0.6696  0.1761  1
  O  O18  4  0.2824  0.3779  0.0537  1
  O  O19  4  0.3143  0.0250  0.5419  1
  O  O20  4  0.3529  0.0385  0.7802  1
  O  O21  4  0.3866  0.4029  0.2978  1
  O  O22  4  0.4105  0.3281  0.6464  1
  O  O23  4  0.4194  0.3613  0.9905  1
  O  O24  4  0.4403  0.8770  0.9969  1
  O  O25  4  0.4638  0.0447  0.1920  1
]