data_[Th12Fe2Te6Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Fe  1.8300  1.4000  0.8525
  Te  2.1000  1.4000  1.2933
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2174]
_cell_length_b [12.5061]
_cell_length_c [8.0434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6FeTe3Ir2]
_chemical_formula_sum '[Th12 Fe2 Te6 Ir4]'
_cell_volume [692.8695]
_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  8  0.2263  0.1605  0.1974  1
  Th  Th1  4  0.2456  0.5000  0.1986  1
  Fe  Fe2  2  0.0000  0.0000  0.0000  1
  Te  Te3  4  0.0000  0.1690  0.5000  1
  Te  Te4  2  0.0000  0.5000  0.5000  1
  Ir  Ir5  4  0.0000  0.3336  0.0000  1
]