data_[Ca16In4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6221]
_cell_length_b [5.4693]
_cell_length_c [7.1859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8In2Ir]
_chemical_formula_sum '[Ca16 In4 Ir2]'
_cell_volume [690.1853]
_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  0.0194  0.0000  0.7941  1
  Ca  Ca1  4  0.0943  0.5000  0.4119  1
  Ca  Ca2  4  0.1469  0.5000  0.9467  1
  Ca  Ca3  4  0.2071  0.0000  0.2839  1
  In  In4  4  0.1797  0.0000  0.7055  1
  Ir  Ir5  2  0.0000  0.5000  0.0000  1
]