data_[Ca4Al12Ir4]
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/c]
_cell_length_a [7.8091]
_cell_length_b [6.8993]
_cell_length_c [8.6417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaAl3Ir]
_chemical_formula_sum '[Ca4 Al12 Ir4]'
_cell_volume [394.5886]
_cell_formula_units_Z [4]
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  0.3772  0.1008  0.7680  1
  Al  Al1  4  0.0558  0.1248  0.3208  1
  Al  Al2  4  0.1823  0.0516  0.0381  1
  Al  Al3  4  0.3045  0.6628  0.8453  1
  Ir  Ir4  4  0.0842  0.7003  0.9800  1
]