data_[Ca18Re6O36]
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 [R-3]
_cell_length_a [9.4441]
_cell_length_b [9.4441]
_cell_length_c [11.0255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca3ReO6]
_chemical_formula_sum '[Ca18 Re6 O36]'
_cell_volume [851.6253]
_cell_formula_units_Z [6]
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  18  0.0411  0.2688  0.7042  1.0
  Re  Re1  3  0.0000  0.0000  0.0000  1.0
  Re  Re2  3  0.0000  0.0000  0.5000  1.0
  O  O3  18  0.0262  0.1782  0.3956  1.0
  O  O4  18  0.0279  0.1853  0.9038  1.0
]