data_[Ta12Fe10Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.3715]
_cell_length_b [13.1137]
_cell_length_c [6.2218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ta6Fe5Ir]
_chemical_formula_sum '[Ta12 Fe10 Ir2]'
_cell_volume [356.6695]
_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  8  0.0000  0.1709  0.2527  1
  Ta  Ta1  4  0.0000  0.5000  0.2592  1
  Fe  Fe2  4  0.0000  0.3347  0.5000  1
  Fe  Fe3  4  0.0000  0.3358  0.0000  1
  Fe  Fe4  2  0.0000  0.0000  0.5000  1
  Ir  Ir5  2  0.0000  0.0000  0.0000  1
]