data_TlCuNi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   10.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuNi6
_chemical_formula_sum   'Tl4 Cu4 Ni24'
_cell_volume   393.19
_cell_formula_units_Z   4
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
  Tl  Tl28  1  0.63  0.46  0.21  1.0
  Tl  Tl29  1  0.63  0.54  0.21  1.0
  Tl  Tl30  1  0.63  0.0  0.86  1.0
  Tl  Tl31  1  0.63  0.0  0.56  1.0
  Cu  Cu0  1  0.63  0.45  0.0  1.0
  Cu  Cu1  1  0.63  0.55  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.9  1.0
  Cu  Cu3  1  0.0  0.0  0.53  1.0
  Ni  Ni4  1  0.63  0.34  0.94  1.0
  Ni  Ni5  1  0.74  0.67  0.2  1.0
  Ni  Ni6  1  0.51  0.33  0.2  1.0
  Ni  Ni7  1  0.63  0.66  0.94  1.0
  Ni  Ni8  1  0.51  0.67  0.2  1.0
  Ni  Ni9  1  0.74  0.33  0.2  1.0
  Ni  Ni10  1  0.0  0.0  0.21  1.0
  Ni  Ni11  1  0.53  0.27  0.6  1.0
  Ni  Ni12  1  0.53  0.73  0.6  1.0
  Ni  Ni13  1  0.63  0.34  0.48  1.0
  Ni  Ni14  1  0.72  0.73  0.82  1.0
  Ni  Ni15  1  0.53  0.27  0.82  1.0
  Ni  Ni16  1  0.63  0.66  0.48  1.0
  Ni  Ni17  1  0.53  0.73  0.82  1.0
  Ni  Ni18  1  0.72  0.27  0.82  1.0
  Ni  Ni19  1  0.0  0.0  0.0  1.0
  Ni  Ni20  1  0.51  0.33  0.23  1.0
  Ni  Ni21  1  0.51  0.67  0.23  1.0
  Ni  Ni22  1  0.63  0.0  0.21  1.0
  Ni  Ni23  1  0.72  0.27  0.6  1.0
  Ni  Ni24  1  0.72  0.73  0.6  1.0
  Ni  Ni25  1  0.63  0.0  0.0  1.0
  Ni  Ni26  1  0.74  0.33  0.23  1.0
  Ni  Ni27  1  0.74  0.67  0.23  1.0

data_TlCuNi6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   10.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuNi6
_chemical_formula_sum   'Tl4 Cu4 Ni24'
_cell_volume   393.19
_cell_formula_units_Z   4
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
  Tl  Tl0  1  0.63  0.0  0.56  1.0
  Tl  Tl1  1  0.63  0.0  0.86  1.0
  Tl  Tl2  1  0.63  0.46  0.21  1.0
  Tl  Tl3  1  0.63  0.54  0.21  1.0
  Cu  Cu4  1  0.0  0.0  0.53  1.0
  Cu  Cu5  1  0.0  0.0  0.9  1.0
  Cu  Cu6  1  0.63  0.45  -0.0  1.0
  Cu  Cu7  1  0.63  0.55  -0.0  1.0
  Ni  Ni8  1  0.0  0.0  0.0  1.0
  Ni  Ni9  1  0.0  0.0  0.21  1.0
  Ni  Ni10  1  0.51  0.33  0.2  1.0
  Ni  Ni11  1  0.51  0.33  0.23  1.0
  Ni  Ni12  1  0.51  0.67  0.2  1.0
  Ni  Ni13  1  0.51  0.67  0.23  1.0
  Ni  Ni14  1  0.53  0.27  0.6  1.0
  Ni  Ni15  1  0.53  0.27  0.82  1.0
  Ni  Ni16  1  0.53  0.73  0.6  1.0
  Ni  Ni17  1  0.53  0.73  0.82  1.0
  Ni  Ni18  1  0.63  0.0  -0.0  1.0
  Ni  Ni19  1  0.63  0.0  0.21  1.0
  Ni  Ni20  1  0.63  0.34  0.48  1.0
  Ni  Ni21  1  0.63  0.34  0.94  1.0
  Ni  Ni22  1  0.63  0.66  0.48  1.0
  Ni  Ni23  1  0.63  0.66  0.94  1.0
  Ni  Ni24  1  0.72  0.27  0.6  1.0
  Ni  Ni25  1  0.72  0.27  0.82  1.0
  Ni  Ni26  1  0.72  0.73  0.6  1.0
  Ni  Ni27  1  0.72  0.73  0.82  1.0
  Ni  Ni28  1  0.74  0.33  0.2  1.0
  Ni  Ni29  1  0.74  0.33  0.23  1.0
  Ni  Ni30  1  0.74  0.67  0.2  1.0
  Ni  Ni31  1  0.74  0.67  0.23  1.0

Tl Tl Tl Tl Cu Cu Cu Cu Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni
Tl Tl Tl Tl Cu Cu Cu Cu Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 1 o o o 2 22 o o o 2 21 o - o 2 29 o o + 3 27 o o o 3 16 o - o 3 7 + o o 4 5 o o o 4 8 o o - 5 11 o o - 6 23 o o + 7 20 - - o 7 28 - - o 8 19 o o o 9 31 o o o 9 14 + + o 10 24 o o o 11 18 o o o 12 25 o o o 12 26 o + o 13 30 o o o 13 26 o o o 14 31 - - o 14 26 - o o 14 23 o o o 15 17 o o o 15 27 o o o 16 28 o o o 16 20 o o o 17 27 o o o 18 21 o o o 19 22 o o o 20 28 o o o 25 26 o + o 26 29 o o o 26 30 o o o 