data_[Ca16Cu2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.8973]
_cell_length_b [13.0196]
_cell_length_c [5.8996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca8CuIr2]
_chemical_formula_sum '[Ca16 Cu2 Ir4]'
_cell_volume [658.1497]
_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  0.0007  0.2336  0.9862  1
  Ca  Ca1  4  0.2036  0.1353  0.5700  1
  Ca  Ca2  4  0.3024  0.3640  0.3927  1
  Ca  Ca3  2  0.1293  0.5000  0.7855  1
  Ca  Ca4  2  0.3810  0.0000  0.1973  1
  Cu  Cu5  2  0.0002  0.0000  0.1397  1
  Ir  Ir6  4  0.0050  0.3145  0.4897  1
]