data_[Co4Re4Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Re  1.9000  1.3500  0.7125
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.6927]
_cell_length_b [13.5553]
_cell_length_c [8.6851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CoReIr3]
_chemical_formula_sum '[Co4 Re4 Ir12]'
_cell_volume [317.0129]
_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
[
  Co  Co0  4  0.0000  0.4457  0.2500  1
  Re  Re1  4  0.0000  0.2194  0.7500  1
  Ir  Ir2  8  0.0000  0.3346  0.5003  1
  Ir  Ir3  4  0.0000  0.0959  0.2500  1
]