data_[Tc2Mo4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Mo  2.1600  1.4500  0.7750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2256]
_cell_length_b [2.7622]
_cell_length_c [4.8359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TcMo2Ir]
_chemical_formula_sum '[Tc2 Mo4 Ir2]'
_cell_volume [121.4348]
_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
[
  Tc  Tc0  2  0.0000  0.0000  0.5000  1
  Mo  Mo1  4  0.2467  0.0000  0.2459  1
  Ir  Ir2  2  0.0000  0.5000  0.0000  1
]