data_[Te12Ir6]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.1552]
_cell_length_b [4.0672]
_cell_length_c [5.4116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te2Ir]
_chemical_formula_sum '[Te12 Ir6]'
_cell_volume [443.6071]
_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  4  0.0442  0.5000  0.2228  1.0
  Te  Te1  4  0.1213  0.0000  0.7129  1.0
  Te  Te2  4  0.2193  0.0000  0.2382  1.0
  Ir  Ir3  4  0.1594  0.5000  0.9971  1.0
  Ir  Ir4  2  0.0000  0.0000  0.5000  1.0
]