data_[Ca6Re2O12]
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 [P2_1/c]
_cell_length_a [5.5746]
_cell_length_b [5.8585]
_cell_length_c [9.8160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3ReO6]
_chemical_formula_sum '[Ca6 Re2 O12]'
_cell_volume [263.6413]
_cell_formula_units_Z [2]
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  0.2594  0.5586  0.7434  1.0
  Ca  Ca1  2  0.0000  0.0000  0.5000  1.0
  Re  Re2  2  0.5000  0.0000  0.0000  1.0
  O  O3  4  0.1601  0.5526  0.2743  1.0
  O  O4  4  0.2655  0.1762  0.0503  1.0
  O  O5  4  0.4033  0.7244  0.0705  1.0
]