data_[Mn8Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mcc]
_cell_length_a [7.4201]
_cell_length_b [7.4201]
_cell_length_c [4.5227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [124]
_chemical_formula_structural [MnIr]
_chemical_formula_sum '[Mn8 Ir8]'
_cell_volume [249.0072]
_cell_formula_units_Z [8]
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
[
  Mn  Mn0  8  0.2127  0.4238  0.5000  1
  Ir  Ir1  8  0.0923  0.2531  0.0000  1
]