data_Tl2ReNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   8.99
_cell_angle_alpha   19.72
_cell_angle_beta   19.72
_cell_angle_gamma   19.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ReNi
_chemical_formula_sum   'Tl2 Re1 Ni1'
_cell_volume   72.41
_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  0.75  1.0
  Tl  Tl3  1  0.0  0.0  0.69  1.0
  Re  Re1  1  0.0  0.0  0.22  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Tl2ReNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   3.08
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   101.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2ReNi
_chemical_formula_sum   'Tl4 Re2 Ni2'
_cell_volume   144.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.25  1.0
  Tl  Tl1  2  0.0  0.0  0.31  1.0
  Re  Re2  2  -0.0  0.0  0.78  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

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