data_[Nb4Tl2Fe4]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.2295]
_cell_length_b [7.2295]
_cell_length_c [3.0432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Nb2TlFe2]
_chemical_formula_sum '[Nb4 Tl2 Fe4]'
_cell_volume [159.0542]
_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  4  0.1608  0.6608  0.5000  1
  Tl  Tl1  2  0.0000  0.0000  0.0000  1
  Fe  Fe2  4  0.1294  0.3706  0.0000  1
]