data_[Ca2Al2Ir2]
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 [P2_1/m]
_cell_length_a [5.0462]
_cell_length_b [4.2968]
_cell_length_c [6.1296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaAlIr]
_chemical_formula_sum '[Ca2 Al2 Ir2]'
_cell_volume [128.7124]
_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  0.2494  0.2500  0.4177  1
  Al  Al1  2  0.1421  0.2500  0.9239  1
  Ir  Ir2  2  0.3630  0.7500  0.1008  1
]