data_[Ca4Ni2Sn8Ir2]
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 [Amm2]
_cell_length_a [7.5281]
_cell_length_b [4.3156]
_cell_length_c [11.0242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca2NiSn4Ir]
_chemical_formula_sum '[Ca4 Ni2 Sn8 Ir2]'
_cell_volume [358.1546]
_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  2  0.0000  0.0000  0.5676  1
  Ca  Ca1  2  0.5000  0.0000  0.4354  1
  Ni  Ni2  2  0.5000  0.0000  0.7114  1
  Sn  Sn3  4  0.2090  0.0000  0.8529  1
  Sn  Sn4  4  0.3012  0.0000  0.1447  1
  Ir  Ir5  2  0.0000  0.0000  0.2904  1
]