data_[Th4Zn4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Zn  1.6500  1.3500  0.8800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [5.8695]
_cell_length_b [7.4099]
_cell_length_c [8.3885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ThZnIr2]
_chemical_formula_sum '[Th4 Zn4 Ir8]'
_cell_volume [364.8379]
_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
[
  Th  Th0  2  0.2500  0.0000  0.7048  1
  Th  Th1  2  0.2500  0.5000  0.7746  1
  Zn  Zn2  2  0.2500  0.0000  0.2693  1
  Zn  Zn3  2  0.2500  0.5000  0.2655  1
  Ir  Ir4  4  0.2500  0.2961  0.0286  1
  Ir  Ir5  2  0.0000  0.0000  0.0000  1
  Ir  Ir6  2  0.0000  0.5000  0.5000  1
]