data_[Nb3Te1I7]
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 [P3m1]
_cell_length_a [7.7335]
_cell_length_b [7.7335]
_cell_length_c [7.3600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb3TeI7]
_chemical_formula_sum '[Nb3 Te1 I7]'
_cell_volume [381.2041]
_cell_formula_units_Z [1]
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  0.2648  0.1324  0.5015  1.0
  Te  Te1  1  0.0000  0.0000  0.7849  1.0
  I  I2  3  0.0025  0.5012  0.7105  1.0
  I  I3  3  0.1675  0.3351  0.2490  1.0
  I  I4  1  0.6667  0.3333  0.3025  1.0
]