data_[Ca6Hg3Ir3O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.7547]
_cell_length_b [5.7547]
_cell_length_c [15.9263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca2HgIrO6]
_chemical_formula_sum '[Ca6 Hg3 Ir3 O18]'
_cell_volume [456.7679]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0107  1.0
  Ca  Ca1  3  0.0000  0.0000  0.5265  1.0
  Hg  Hg2  3  0.0000  0.0000  0.7494  1.0
  Ir  Ir3  3  0.0000  0.0000  0.3293  1.0
  O  O4  9  0.0064  0.2905  0.2698  1.0
  O  O5  9  0.0743  0.6857  0.0788  1.0
]