data_[Sc2Ta2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7785]
_cell_length_b [2.9327]
_cell_length_c [4.7550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScTaIr2]
_chemical_formula_sum '[Sc2 Ta2 Ir4]'
_cell_volume [134.4437]
_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
[
  Sc  Sc0  2  0.0118  0.5000  0.5512  1
  Ta  Ta1  2  0.2339  0.5000  0.1963  1
  Ir  Ir2  2  0.2601  0.0000  0.7095  1
  Ir  Ir3  2  0.4942  0.5000  0.0429  1
]