data_[Th3B2Ir9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0262]
_cell_length_b [6.0262]
_cell_length_c [7.3473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Th3B2Ir9]
_chemical_formula_sum '[Th3 B2 Ir9]'
_cell_volume [231.0706]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.3376  1
  Th  Th1  1  0.0000  0.0000  0.0000  1
  B  B2  2  0.3333  0.6667  0.8138  1
  Ir  Ir3  6  0.1604  0.3207  0.6618  1
  Ir  Ir4  3  0.0000  0.5000  0.0000  1
]