data_Nb2TlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   144.01
_cell_angle_beta   131.27
_cell_angle_gamma   62.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlIn
_chemical_formula_sum   'Nb2 Tl1 In1'
_cell_volume   86.19
_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  0.8  0.0  0.23  1.0
  Nb  Nb2  1  0.0  0.0  0.26  1.0
  Tl  Tl3  1  0.8  0.0  0.98  1.0
  In  In0  1  0.0  0.0  0.5  1.0

data_Nb2TlIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.8
_cell_length_c   5.82
_cell_angle_alpha   114.36
_cell_angle_beta   107.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlIn
_chemical_formula_sum   'Nb2 Tl1 In1'
_cell_volume   86.19
_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  0.23  0.43  1.0
  Nb  Nb1  1  0.0  0.26  0.26  1.0
  Tl  Tl2  1  0.0  0.98  0.18  1.0
  In  In3  1  0.0  0.5  0.5  1.0

Nb Nb Tl In
Nb Nb Tl In 0 1 + o o 0 3 + o o 0 2 o o - 1 2 - o - 1 3 o o o 