data_[Ca8Ni4Sn8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.3582]
_cell_length_b [13.9366]
_cell_length_c [6.3019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca2NiSn2Ir]
_chemical_formula_sum '[Ca8 Ni4 Sn8 Ir4]'
_cell_volume [558.4286]
_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  0.2400  0.1542  0.5000  1.0
  Ni  Ni1  4  0.0000  0.5000  0.2500  1.0
  Sn  Sn2  8  0.2344  0.3974  0.5000  1.0
  Ir  Ir3  4  0.0000  0.0000  0.2500  1.0
]