data_[Ca8Sn8Ir4]
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
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.4419]
_cell_length_b [13.2717]
_cell_length_c [6.1357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca2Sn2Ir]
_chemical_formula_sum '[Ca8 Sn8 Ir4]'
_cell_volume [524.5702]
_cell_formula_units_Z [4]
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  8  0.2048  0.3358  0.5000  1.0
  Sn  Sn1  8  0.1853  0.0760  0.5000  1.0
  Ir  Ir2  4  0.0000  0.5000  0.2500  1.0
]