data_[Nb2V4Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.0097]
_cell_length_b [3.6473]
_cell_length_c [19.1165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbV2Te3]
_chemical_formula_sum '[Nb2 V4 Te6]'
_cell_volume [837.3613]
_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  0.3885  0.5000  0.4749  1
  V  V1  2  0.0610  0.5000  0.4788  1
  V  V2  2  0.2191  0.0000  0.4916  1
  Te  Te3  2  0.0749  0.0000  0.3775  1
  Te  Te4  2  0.1802  0.5000  0.5929  1
  Te  Te5  2  0.4152  0.0000  0.5843  1
]