data_[Ca4Y4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4958]
_cell_length_b [4.1879]
_cell_length_c [5.7991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaYIr]
_chemical_formula_sum '[Ca4 Y4 Ir4]'
_cell_volume [346.5880]
_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  0.0905  0.5000  0.2940  1.0
  Y  Y1  4  0.1685  0.0000  0.8355  1.0
  Ir  Ir2  4  0.2340  0.0000  0.3363  1.0
]