data_TlNiPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiPb2
_chemical_formula_sum   'Tl1 Ni1 Pb2'
_cell_volume   98.0
_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  Tl3  1  0.26  0.0  0.0  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.63  0.28  0.65  1.0
  Pb  Pb2  1  0.63  0.72  0.65  1.0

data_TlNiPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   108.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiPb2
_chemical_formula_sum   'Tl1 Ni1 Pb2'
_cell_volume   98.0
_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  0.26  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.65  0.63  0.28  1.0
  Pb  Pb3  1  0.65  0.63  0.72  1.0

Tl Ni Pb Pb
Tl Ni Pb Pb 0 1 o o o 0 2 o o - 1 3 - - - 2 3 o o o 