data_Tl2NiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiRu
_chemical_formula_sum   'Tl2 Ni1 Ru1'
_cell_volume   70.39
_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  0.6  0.33  0.65  1.0
  Tl  Tl3  1  0.6  0.67  0.65  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.21  0.0  0.0  1.0

data_Tl2NiRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.3
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Tl2NiRu
_chemical_formula_sum   'Tl2 Ni1 Ru1'
_cell_volume   70.44
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.65  0.33  0.6  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.21  1.0

Tl Tl Ni Ru
Tl Tl Ni Ru 0 1 o o o 2 3 o o o 