data_NbTlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlFe
_chemical_formula_sum   'Nb1 Tl1 Fe1'
_cell_volume   56.77
_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  0.0  0.84  0.77  1.0
  Tl  Tl2  1  0.59  0.92  0.42  1.0
  Fe  Fe0  1  0.0  0.0  0.26  1.0

data_NbTlFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlFe
_chemical_formula_sum   'Nb1 Tl1 Fe1'
_cell_volume   56.77
_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  0.0  0.84  0.77  1.0
  Tl  Tl1  1  0.59  0.92  0.42  1.0
  Fe  Fe2  1  0.0  0.0  0.26  1.0

Nb Tl Fe
Nb Tl Fe 0 0 + + o 0 0 o + o 0 0 + o o 0 2 o + o 0 2 o + + 0 1 - o o 0 1 - - o 0 1 o o o 1 2 + + o 