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 [Cm]
_cell_length_a [11.1159]
_cell_length_b [4.1823]
_cell_length_c [7.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaYIr]
_chemical_formula_sum '[Ca4 Y4 Ir4]'
_cell_volume [311.6358]
_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  2  0.3814  0.5000  0.8581  1.0
  Ca  Ca1  2  0.4686  0.0000  0.5777  1.0
  Y  Y2  2  0.1448  0.5000  0.3276  1.0
  Y  Y3  2  0.2469  0.0000  0.0331  1.0
  Ir  Ir4  2  0.1844  0.0000  0.6060  1.0
  Ir  Ir5  2  0.4161  0.5000  0.2688  1.0
]