data_[Sc3Ni1Sn3Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.5698]
_cell_length_b [7.5698]
_cell_length_c [3.3405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Sc3NiSn3Ir2]
_chemical_formula_sum '[Sc3 Ni1 Sn3 Ir2]'
_cell_volume [165.7723]
_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  3  0.0000  0.3951  0.0000  1
  Ni  Ni1  1  0.0000  0.0000  0.0000  1
  Sn  Sn2  3  0.0000  0.7315  0.5000  1
  Ir  Ir3  2  0.3333  0.6667  0.5000  1
]