data_[Te14Ir2Cl14]
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 [P-1]
_cell_length_a [9.4773]
_cell_length_b [10.3503]
_cell_length_c [11.6648]
_cell_angle_alpha [68.9560]
_cell_angle_beta [66.6682]
_cell_angle_gamma [66.8949]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te7IrCl7]
_chemical_formula_sum '[Te14 Ir2 Cl14]'
_cell_volume [937.8749]
_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
[
  Te  Te0  2  0.0447  0.6593  0.0161  1
  Te  Te1  2  0.0568  0.6582  0.3396  1
  Te  Te2  2  0.0686  0.1544  0.1956  1
  Te  Te3  2  0.1926  0.9465  0.0310  1
  Te  Te4  2  0.2065  0.9488  0.7016  1
  Te  Te5  2  0.3401  0.2362  0.7275  1
  Te  Te6  2  0.3466  0.7126  0.8801  1
  Ir  Ir7  2  0.0726  0.1490  0.8409  1
  Cl  Cl8  2  0.0191  0.1558  0.5298  1
  Cl  Cl9  2  0.1965  0.5053  0.6898  1
  Cl  Cl10  2  0.2093  0.4621  0.2080  1
  Cl  Cl11  2  0.3200  0.6761  0.2843  1
  Cl  Cl12  2  0.3257  0.2603  0.9617  1
  Cl  Cl13  2  0.3515  0.2575  0.5060  1
  Cl  Cl14  2  0.4686  0.0318  0.2682  1
]