data_TlZn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   3.0
_cell_angle_alpha   100.83
_cell_angle_beta   100.83
_cell_angle_gamma   118.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn2Ni
_chemical_formula_sum   'Tl1 Zn2 Ni1'
_cell_volume   67.35
_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  0.67  0.0  0.0  1.0
  Zn  Zn2  1  0.78  0.74  0.39  1.0
  Zn  Zn3  1  0.78  0.26  0.39  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_TlZn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   5.07
_cell_length_c   5.26
_cell_angle_alpha   115.11
_cell_angle_beta   100.83
_cell_angle_gamma   101.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn2Ni
_chemical_formula_sum   'Tl1 Zn2 Ni1'
_cell_volume   67.35
_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  0.0  0.67  1.0
  Zn  Zn1  1  0.13  0.74  0.52  1.0
  Zn  Zn2  1  0.66  0.26  0.04  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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