data_[Nb3Te18Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Te  2.1000  1.4000  1.2933
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.8536]
_cell_length_b [6.8536]
_cell_length_c [16.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NbTe6Ir]
_chemical_formula_sum '[Nb3 Te18 Ir3]'
_cell_volume [664.8362]
_cell_formula_units_Z [3]
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
[
  Nb  Nb0  3  -0.0000  0.0000  0.5000  1
  Te  Te1  18  0.0105  0.6452  0.4215  1
  Ir  Ir2  3  0.0000  0.0000  0.0000  1
]