data_[Ca4Sn2Ir2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  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 [5.5050]
_cell_length_b [5.6993]
_cell_length_c [9.5878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2SnIrO6]
_chemical_formula_sum '[Ca4 Sn2 Ir2 O12]'
_cell_volume [247.7257]
_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  0.2651  0.5578  0.7499  1.0
  Sn  Sn1  2  0.0000  0.0000  0.5000  1.0
  Ir  Ir2  2  0.5000  0.0000  0.0000  1.0
  O  O3  4  0.1490  0.5377  0.2545  1.0
  O  O4  4  0.2535  0.1960  0.0544  1.0
  O  O5  4  0.3649  0.7010  0.0552  1.0
]