data_[Ta2Mo6Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [9.0237]
_cell_length_b [5.6054]
_cell_length_c [4.8365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [TaMo3Ir4]
_chemical_formula_sum '[Ta2 Mo6 Ir8]'
_cell_volume [244.6370]
_cell_formula_units_Z [2]
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
[
  Ta  Ta0  2  0.0000  0.5000  0.0000  1
  Mo  Mo1  2  0.0000  0.0000  0.0000  1
  Mo  Mo2  2  0.2500  0.0000  0.6650  1
  Mo  Mo3  2  0.2500  0.5000  0.6522  1
  Ir  Ir4  4  0.0000  0.2469  0.5000  1
  Ir  Ir5  4  0.2500  0.2475  0.1551  1
]