data_[Ca6Sn6Ir4]
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 [C2/m]
_cell_length_a [16.4540]
_cell_length_b [4.6814]
_cell_length_c [5.3782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Sn3Ir2]
_chemical_formula_sum '[Ca6 Sn6 Ir4]'
_cell_volume [407.9414]
_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  0.1608  0.0000  0.5610  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  4  0.1358  0.5000  0.0675  1.0
  Sn  Sn3  2  0.0000  0.5000  0.5000  1.0
  Ir  Ir4  4  0.2115  0.0000  0.0746  1.0
]