data_[Sr2Ca4Ir2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  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 [5.6339]
_cell_length_b [6.0690]
_cell_length_c [9.9374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCa2IrO6]
_chemical_formula_sum '[Sr2 Ca4 Ir2 O12]'
_cell_volume [282.4947]
_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
[
  Sr  Sr0  2  0.5000  0.0000  0.0000  1.0
  Ca  Ca1  4  0.2822  0.5467  0.7728  1.0
  Ir  Ir2  2  0.0000  0.0000  0.5000  1.0
  O  O3  4  0.0920  0.5912  0.2146  1.0
  O  O4  4  0.2497  0.2387  0.0957  1.0
  O  O5  4  0.3273  0.6614  0.0349  1.0
]