data_Nb2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlFe
_chemical_formula_sum   'Nb2 Tl1 Fe1'
_cell_volume   68.55
_cell_formula_units_Z   1
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  Nb1  1  0.4  0.06  0.48  1.0
  Nb  Nb2  1  0.4  0.94  0.48  1.0
  Tl  Tl3  1  0.81  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Nb2TlFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   111.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlFe
_chemical_formula_sum   'Nb2 Tl1 Fe1'
_cell_volume   68.55
_cell_formula_units_Z   1
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  0.48  0.4  0.06  1.0
  Nb  Nb1  1  0.48  0.4  0.94  1.0
  Tl  Tl2  1  -0.0  0.81  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Nb Nb Tl Fe