data_[Sn3Bi1Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0020]
_cell_length_b [4.0020]
_cell_length_c [10.1569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sn3BiIr2]
_chemical_formula_sum '[Sn3 Bi1 Ir2]'
_cell_volume [140.8787]
_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
[
  Sn  Sn0  2  0.3333  0.6667  0.2754  1
  Sn  Sn1  1  0.0000  0.0000  0.0000  1
  Bi  Bi2  1  0.0000  0.0000  0.5000  1
  Ir  Ir3  2  0.3333  0.6667  0.8645  1
]