data_[Li3Ca6Re3O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [R3]
_cell_length_a [5.5444]
_cell_length_b [5.5444]
_cell_length_c [13.7883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiCa2ReO6]
_chemical_formula_sum '[Li3 Ca6 Re3 O18]'
_cell_volume [367.0696]
_cell_formula_units_Z [3]
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
[
  Li  Li0  3  0.0000  0.0000  0.8076  1.0
  Ca  Ca1  3  0.0000  0.0000  0.0417  1.0
  Ca  Ca2  3  0.0000  0.0000  0.5429  1.0
  Re  Re3  3  0.0000  0.0000  0.3186  1.0
  O  O4  9  0.0320  0.6061  0.0710  1.0
  O  O5  9  0.0909  0.3516  0.9125  1.0
]