data_[Nb12Te12]
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 [P1]
_cell_length_a [5.7668]
_cell_length_b [20.7249]
_cell_length_c [20.7249]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbTe]
_chemical_formula_sum '[Nb12 Te12]'
_cell_volume [2145.1276]
_cell_formula_units_Z [12]
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  1  0.0576  0.5030  0.9251  1
  Nb  Nb1  1  0.2161  0.6436  0.9869  1
  Nb  Nb2  1  0.2503  0.4195  0.9915  1
  Nb  Nb3  1  0.3009  0.4901  0.1411  1
  Nb  Nb4  1  0.4008  0.3561  0.8444  1
  Nb  Nb5  1  0.4329  0.5812  0.0777  1
  Nb  Nb6  1  0.5620  0.5085  0.9254  1
  Nb  Nb7  1  0.6984  0.6594  0.0120  1
  Nb  Nb8  1  0.7431  0.4319  0.0082  1
  Nb  Nb9  1  0.8041  0.5088  0.1622  1
  Nb  Nb10  1  0.8889  0.3526  0.8614  1
  Nb  Nb11  1  0.9386  0.5772  0.0753  1
  Te  Te12  1  0.0291  0.5189  0.2852  1
  Te  Te13  1  0.1126  0.2231  0.7543  1
  Te  Te14  1  0.1768  0.6394  0.2131  1
  Te  Te15  1  0.2958  0.5530  0.8379  1
  Te  Te16  1  0.4595  0.7809  0.0182  1
  Te  Te17  1  0.5137  0.4634  0.2469  1
  Te  Te18  1  0.5471  0.2889  0.9242  1
  Te  Te19  1  0.6202  0.2429  0.7172  1
  Te  Te20  1  0.6881  0.7143  0.1618  1
  Te  Te21  1  0.7895  0.4300  0.7881  1
  Te  Te22  1  0.9614  0.7498  0.9664  1
  Te  Te23  1  0.9982  0.3635  0.0754  1
]