data_[Te2Ir34]
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 [P2_1/m]
_cell_length_a [4.6820]
_cell_length_b [5.4313]
_cell_length_c [32.5236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TeIr17]
_chemical_formula_sum '[Te2 Ir34]'
_cell_volume [827.0558]
_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  0.3336  0.7500  0.6905  1
  Ir  Ir1  4  0.1660  0.0014  0.2740  1
  Ir  Ir2  4  0.1665  0.5005  0.0690  1
  Ir  Ir3  4  0.1668  0.0001  0.8621  1
  Ir  Ir4  4  0.4993  0.5027  0.7940  1
  Ir  Ir5  2  0.0000  0.2500  0.0001  1
  Ir  Ir6  2  0.0001  0.2500  0.2068  1
  Ir  Ir7  2  0.0004  0.7500  0.2071  1
  Ir  Ir8  2  0.3315  0.7500  0.1375  1
  Ir  Ir9  2  0.3334  0.7500  0.9308  1
  Ir  Ir10  2  0.3341  0.2500  0.9315  1
  Ir  Ir11  2  0.3345  0.2500  0.1378  1
  Ir  Ir12  2  0.3350  0.2500  0.7261  1
  Ir  Ir13  2  0.5000  0.0000  0.0000  1
]