data_[Nb2Te4Se2]
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 [P2_1/m]
_cell_length_a [5.3082]
_cell_length_b [3.7590]
_cell_length_c [11.2893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbTe2Se]
_chemical_formula_sum '[Nb2 Te4 Se2]'
_cell_volume [223.6854]
_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  0.0193  0.7500  0.6435  1
  Te  Te1  2  0.0520  0.2500  0.8331  1
  Te  Te2  2  0.4694  0.2500  0.2168  1
  Se  Se3  2  0.2677  0.7500  0.4623  1
]