data_[Nb2Te1Se3]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.1035]
_cell_length_b [3.5211]
_cell_length_c [12.1248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nb2TeSe3]
_chemical_formula_sum '[Nb2 Te1 Se3]'
_cell_volume [252.3357]
_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  1  0.4201  0.0000  0.0048  1
  Nb  Nb1  1  0.9340  0.5000  0.0048  1
  Te  Te2  1  0.6775  0.0000  0.8405  1
  Se  Se3  1  0.1906  0.5000  0.8617  1
  Se  Se4  1  0.3322  0.5000  0.1474  1
  Se  Se5  1  0.8276  0.0000  0.1408  1
]