data_NbTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   2.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlIr2
_chemical_formula_sum   'Nb1 Tl1 Ir2'
_cell_volume   69.56
_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  Nb2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.41  0.41  0.0  1.0
  Ir  Ir0  1  0.41  0.0  0.49  1.0
  Ir  Ir1  1  0.0  0.41  0.49  1.0

data_NbTlIr2
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   2.98
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   NbTlIr2
_chemical_formula_sum   'Nb2 Tl2 Ir4'
_cell_volume   139.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.41  1.0
  Ir  Ir2  4  0.5  0.21  0.21  1.0

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