data_[Mo6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2267]
_cell_length_b [2.7738]
_cell_length_c [6.5916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MoIr]
_chemical_formula_sum '[Mo6 Ir6]'
_cell_volume [181.5163]
_cell_formula_units_Z [6]
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
[
  Mo  Mo0  2  0.0465  0.0000  0.6142  1.0
  Mo  Mo1  2  0.1688  0.5000  0.3299  1.0
  Mo  Mo2  2  0.2275  0.5000  0.9469  1.0
  Ir  Ir3  2  0.0045  0.0000  0.0011  1.0
  Ir  Ir4  2  0.3288  0.0000  0.6648  1.0
  Ir  Ir5  2  0.3907  0.0000  0.2764  1.0
]