data_Tl2CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   121.92
_cell_angle_beta   114.65
_cell_angle_gamma   93.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuNi
_chemical_formula_sum   'Tl2 Cu1 Ni1'
_cell_volume   73.67
_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  Tl2  1  0.0  0.52  0.62  1.0
  Tl  Tl3  1  0.27  0.0  0.6  1.0
  Cu  Cu0  1  0.0  0.0  0.22  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_Tl2CuNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   65.35
_cell_angle_beta   60.96
_cell_angle_gamma   60.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuNi
_chemical_formula_sum   'Tl2 Cu1 Ni1'
_cell_volume   73.67
_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  0.73  0.6  1.0
  Tl  Tl1  1  0.52  0.0  0.09  1.0
  Cu  Cu2  1  0.0  0.0  0.22  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Tl Tl Cu Ni
Tl Tl Cu Ni 0 3 o + + 0 2 o + + 0 2 o o o 1 2 o o o 2 3 o o o 