data_[Ca4Al2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.2225]
_cell_length_b [4.3971]
_cell_length_c [10.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca2AlIr]
_chemical_formula_sum '[Ca4 Al2 Ir2]'
_cell_volume [202.8797]
_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  0.1062  1
  Ca  Ca1  2  0.5000  0.0000  0.3924  1
  Al  Al2  2  0.5000  0.0000  0.6954  1
  Ir  Ir3  2  0.0000  0.0000  0.8052  1
]