data_[Th4Sc6Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4335]
_cell_length_b [3.7035]
_cell_length_c [8.6922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th2Sc3Ir2]
_chemical_formula_sum '[Th4 Sc6 Ir4]'
_cell_volume [333.3553]
_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  4  0.1610  0.0000  0.8103  1
  Sc  Sc1  4  0.1220  0.5000  0.4327  1
  Sc  Sc2  2  0.0000  0.5000  0.0000  1
  Ir  Ir3  4  0.1674  0.0000  0.2395  1
]