data_[Ca1Ti4Ir5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9992]
_cell_length_b [2.9992]
_cell_length_c [17.8582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaTi4Ir5]
_chemical_formula_sum '[Ca1 Ti4 Ir5]'
_cell_volume [160.6337]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  2  0.0000  0.0000  0.2103  1
  Ti  Ti2  2  0.0000  0.0000  0.4036  1
  Ir  Ir3  2  0.5000  0.5000  0.1278  1
  Ir  Ir4  2  0.5000  0.5000  0.3101  1
  Ir  Ir5  1  0.5000  0.5000  0.5000  1
]