data_[Sn4Sb16Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Sb  2.0500  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.8093]
_cell_length_b [6.6444]
_cell_length_c [6.7096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnSb4Ir]
_chemical_formula_sum '[Sn4 Sb16 Ir4]'
_cell_volume [646.7705]
_cell_formula_units_Z [4]
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  4  0.0000  0.1899  0.2500  1
  Sb  Sb1  8  0.0852  0.3776  0.9524  1
  Sb  Sb2  8  0.2055  0.1135  0.5963  1
  Ir  Ir3  4  0.2500  0.2500  0.0000  1
]