data_NbTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.4
_cell_angle_alpha   102.13
_cell_angle_beta   102.13
_cell_angle_gamma   35.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Ir
_chemical_formula_sum   'Nb1 Tl2 Ir1'
_cell_volume   79.12
_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  0.0  0.0  1.0
  Tl  Tl2  1  0.47  0.0  0.92  1.0
  Tl  Tl3  1  0.97  0.0  0.35  1.0
  Ir  Ir0  1  0.22  0.0  0.63  1.0

data_NbTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.06
_cell_length_c   5.4
_cell_angle_alpha   102.13
_cell_angle_beta   90.0
_cell_angle_gamma   107.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Ir
_chemical_formula_sum   'Nb1 Tl2 Ir1'
_cell_volume   79.12
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.03  0.65  1.0
  Tl  Tl2  1  0.0  0.53  0.08  1.0
  Ir  Ir3  1  0.0  0.78  0.37  1.0

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