data_Tl2ReNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   4.13
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ReNi
_chemical_formula_sum   'Tl2 Re1 Ni1'
_cell_volume   68.86
_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  0.0  0.02  1.0
  Tl  Tl3  1  0.46  0.06  0.41  1.0
  Re  Re1  1  0.46  0.06  0.29  1.0
  Ni  Ni0  1  0.0  0.0  0.84  1.0

data_Tl2ReNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.13
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ReNi
_chemical_formula_sum   'Tl2 Re1 Ni1'
_cell_volume   68.86
_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  0.02  1.0
  Tl  Tl1  1  0.46  0.06  0.41  1.0
  Re  Re2  1  0.46  0.06  0.29  1.0
  Ni  Ni3  1  0.0  0.0  0.84  1.0

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