data_[Ta4Nb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [3.4778]
_cell_length_b [20.8078]
_cell_length_c [6.2763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [TaNbSe3]
_chemical_formula_sum '[Ta4 Nb4 Se12]'
_cell_volume [454.1822]
_cell_formula_units_Z [4]
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
[
  Ta  Ta0  4  0.2500  0.3307  0.2642  1
  Nb  Nb1  4  0.2500  0.1664  0.1504  1
  Se  Se2  4  0.2500  0.1033  0.5411  1
  Se  Se3  4  0.2500  0.2605  0.8760  1
  Se  Se4  4  0.2500  0.4202  0.5474  1
]