data_Tl3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   5.54
_cell_angle_alpha   113.56
_cell_angle_beta   113.56
_cell_angle_gamma   32.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Zn
_chemical_formula_sum   'Tl3 Zn1'
_cell_volume   110.75
_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
  Tl  Tl0  1  0.02  0.0  0.52  1.0
  Tl  Tl1  1  0.68  0.0  0.93  1.0
  Tl  Tl2  1  0.37  0.0  0.11  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_Tl3Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.54
_cell_length_c   6.43
_cell_angle_alpha   113.56
_cell_angle_beta   106.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Zn
_chemical_formula_sum   'Tl3 Zn1'
_cell_volume   110.75
_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
  Tl  Tl0  1  0.0  0.11  0.37  1.0
  Tl  Tl1  1  0.0  0.52  0.02  1.0
  Tl  Tl2  1  0.0  0.93  0.68  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

Tl Tl Tl Zn
Tl Tl Tl Zn 0 3 o o o 0 3 o o + 0 1 - o - 0 2 o o + 1 3 + o + 1 2 o o + 2 3 o o o 