data_[Nb6Te12]
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
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.2236]
_cell_length_b [10.2236]
_cell_length_c [19.4116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [NbTe2]
_chemical_formula_sum '[Nb6 Te12]'
_cell_volume [2028.9539]
_cell_formula_units_Z [6]
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  0.0886  0.4114  0.5297  1
  Nb  Nb1  2  0.0000  0.5000  0.4151  1
  Te  Te2  8  0.0071  0.2254  0.4352  1
  Te  Te3  4  0.0958  0.5958  0.6424  1
]