data_[Ca4Re4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Re  1.9000  1.3500  0.7125
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6804]
_cell_length_b [4.4773]
_cell_length_c [5.2129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaReIr]
_chemical_formula_sum '[Ca4 Re4 Ir4]'
_cell_volume [249.2510]
_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  0.1655  0.0000  0.5109  1
  Ca  Ca1  2  0.2069  0.5000  0.0111  1
  Re  Re2  2  0.3997  0.5000  0.5178  1
  Re  Re3  2  0.4298  0.0000  0.2349  1
  Ir  Ir4  2  0.4445  0.0000  0.7355  1
  Ir  Ir5  2  0.4767  0.5000  0.0214  1
]