data_[Nb2Te6]
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 [P2_1/m]
_cell_length_a [6.0744]
_cell_length_b [3.6762]
_cell_length_c [10.3694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbTe3]
_chemical_formula_sum '[Nb2 Te6]'
_cell_volume [228.3188]
_cell_formula_units_Z [2]
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  2  0.2528  0.7500  0.6715  1.0
  Te  Te1  2  0.0629  0.2500  0.8331  1.0
  Te  Te2  2  0.2260  0.2500  0.4558  1.0
  Te  Te3  2  0.4518  0.7500  0.1763  1.0
]