data_Y2TlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   3.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TlRu
_chemical_formula_sum   'Y2 Tl1 Ru1'
_cell_volume   93.56
_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
  Y  Y2  1  0.52  0.0  0.83  1.0
  Y  Y3  1  0.0  0.52  0.83  1.0
  Tl  Tl1  1  0.52  0.52  0.0  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0

data_Y2TlRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   3.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2TlRu
_chemical_formula_sum   'Y4 Tl2 Ru2'
_cell_volume   187.13
_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
  Y  Y0  4  0.26  0.26  0.83  1.0
  Tl  Tl1  2  0.02  0.5  0.0  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0

Y Y Tl Ru
Y Y Tl Ru 0 3 o o + 0 3 + o + 0 2 o - + 0 2 o o + 1 2 - o + 1 2 o o + 1 3 o o + 1 3 o + + 