data_[Ca2Tl4Ir2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7462]
_cell_length_b [5.8222]
_cell_length_c [10.0155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTl2IrO6]
_chemical_formula_sum '[Ca2 Tl4 Ir2 O12]'
_cell_volume [275.5697]
_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  2  0.5000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.2756  0.5412  0.7608  1.0
  Ir  Ir2  2  0.0000  0.0000  0.5000  1.0
  O  O3  4  0.1059  0.5628  0.2220  1.0
  O  O4  4  0.2499  0.2293  0.0749  1.0
  O  O5  4  0.3281  0.6844  0.0525  1.0
]