data_TlZn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   4.08
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn2Ni
_chemical_formula_sum   'Tl1 Zn2 Ni1'
_cell_volume   68.56
_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
  Tl  Tl1  1  0.6  0.04  0.58  1.0
  Zn  Zn2  1  0.6  0.0  0.66  1.0
  Zn  Zn3  1  0.0  0.04  0.16  1.0
  Ni  Ni0  1  0.0  0.0  0.71  1.0

data_TlZn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.08
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn2Ni
_chemical_formula_sum   'Tl1 Zn2 Ni1'
_cell_volume   68.56
_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
  Tl  Tl0  1  0.6  0.04  0.58  1.0
  Zn  Zn1  1  0.0  0.04  0.16  1.0
  Zn  Zn2  1  0.6  0.0  0.66  1.0
  Ni  Ni3  1  0.0  0.0  0.71  1.0

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