data_[Nb4Te4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.3923]
_cell_length_b [7.8781]
_cell_length_c [13.8097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NbTeI3]
_chemical_formula_sum '[Nb4 Te4 I12]'
_cell_volume [795.5264]
_cell_formula_units_Z [4]
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  4  0.0661  0.3701  0.1538  1.0
  Te  Te1  4  0.1726  0.1150  0.3010  1.0
  I  I2  4  0.1456  0.3203  0.5392  1.0
  I  I3  4  0.2475  0.4268  0.8048  1.0
  I  I4  4  0.3653  0.2298  0.0780  1.0
]