data_[Sc1Fe2Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Fe  1.8300  1.4000  0.8525
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.7726]
_cell_length_b [4.2897]
_cell_length_c [5.0407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ScFe2Ir]
_chemical_formula_sum '[Sc1 Fe2 Ir1]'
_cell_volume [58.4333]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1
  Fe  Fe1  2  0.2654  0.0000  0.2393  1
  Ir  Ir2  1  0.5000  0.5000  0.0000  1
]