data_[Th2Sn6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3253]
_cell_length_b [4.5880]
_cell_length_c [5.0278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ThSn3Ir]
_chemical_formula_sum '[Th2 Sn6 Ir2]'
_cell_volume [253.6833]
_cell_formula_units_Z [2]
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
[
  Th  Th0  2  0.4322  0.0000  0.5304  1
  Sn  Sn1  2  0.1488  0.0000  0.6466  1
  Sn  Sn2  2  0.1763  0.5000  0.1189  1
  Sn  Sn3  2  0.4742  0.5000  0.0468  1
  Ir  Ir4  2  0.2691  0.5000  0.6543  1
]