data_[Nb3Tl12]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7339]
_cell_length_b [8.0358]
_cell_length_c [21.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [103.9583]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbTl4]
_chemical_formula_sum '[Nb3 Tl12]'
_cell_volume [1322.7294]
_cell_formula_units_Z [3]
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  0.0175  0.5770  0.5417  1
  Nb  Nb1  1  0.3913  0.2776  0.5478  1
  Nb  Nb2  1  0.6305  0.1412  0.5257  1
  Tl  Tl3  1  0.0044  0.2219  0.5799  1
  Tl  Tl4  1  0.0485  0.8078  0.4307  1
  Tl  Tl5  1  0.1124  0.0770  0.3097  1
  Tl  Tl6  1  0.2237  0.4560  0.4455  1
  Tl  Tl7  1  0.2392  0.9206  0.5675  1
  Tl  Tl8  1  0.3593  0.5969  0.6050  1
  Tl  Tl9  1  0.4091  0.1631  0.4095  1
  Tl  Tl10  1  0.5075  0.8088  0.4499  1
  Tl  Tl11  1  0.6883  0.5029  0.4728  1
  Tl  Tl12  1  0.7084  0.4367  0.6258  1
  Tl  Tl13  1  0.7912  0.8388  0.5716  1
  Tl  Tl14  1  0.8689  0.1736  0.4168  1
]