data_[Ca4Fe6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.1855]
_cell_length_b [5.1855]
_cell_length_c [8.8177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ca2Fe3Ir]
_chemical_formula_sum '[Ca4 Fe6 Ir2]'
_cell_volume [205.3363]
_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  0.3333  0.6667  0.4380  1
  Fe  Fe1  6  0.1646  0.3292  0.7500  1
  Ir  Ir2  2  0.0000  0.0000  0.0000  1
]