data_[Sn48Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.8529]
_cell_length_b [10.4857]
_cell_length_c [9.3850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sn4Ir]
_chemical_formula_sum '[Sn48 Ir12]'
_cell_volume [1544.4986]
_cell_formula_units_Z [12]
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  8  0.0443  0.2455  0.4889  1
  Sn  Sn1  8  0.0928  0.0141  0.8621  1
  Sn  Sn2  8  0.1327  0.2105  0.1735  1
  Sn  Sn3  8  0.1629  0.3105  0.8541  1
  Sn  Sn4  8  0.2141  0.4776  0.1287  1
  Sn  Sn5  4  0.0000  0.4824  0.7500  1
  Sn  Sn6  4  0.2500  0.2500  0.5000  1
  Ir  Ir7  8  0.1439  0.4163  0.3691  1
  Ir  Ir8  4  0.0000  0.2191  0.7500  1
]