data_[Te36Ir6Cl18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Ir  2.2000  1.3500  0.7650
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [15.1326]
_cell_length_b [15.1326]
_cell_length_c [9.9156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Te6IrCl3]
_chemical_formula_sum '[Te36 Ir6 Cl18]'
_cell_volume [1966.4188]
_cell_formula_units_Z [6]
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
[
  Te  Te0  36  0.0775  0.9090  0.0958  1.0
  Ir  Ir1  6  0.0000  0.0000  0.2500  1.0
  Cl  Cl2  18  0.0000  0.2568  0.2500  1.0
]