data_[Nb2Tl2Cu2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.7516]
_cell_length_b [3.8965]
_cell_length_c [10.7907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbTlCuTe3]
_chemical_formula_sum '[Nb2 Tl2 Cu2 Te6]'
_cell_volume [339.3754]
_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  0.4658  0.2500  0.1791  1.0
  Tl  Tl1  2  0.0122  0.7500  0.7029  1.0
  Cu  Cu2  2  0.4730  0.7500  0.3910  1.0
  Te  Te3  2  0.2266  0.7500  0.1600  1.0
  Te  Te4  2  0.3092  0.7500  0.5568  1.0
  Te  Te5  2  0.3323  0.2500  0.8856  1.0
]