data_YTl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.09
_cell_length_b   10.09
_cell_length_c   10.09
_cell_angle_alpha   18.52
_cell_angle_beta   18.52
_cell_angle_gamma   18.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2Re
_chemical_formula_sum   'Y1 Tl2 Re1'
_cell_volume   90.67
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.56  1.0
  Tl  Tl2  1  0.0  0.0  0.2  1.0
  Re  Re0  1  0.0  0.0  0.88  1.0

data_YTl2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   3.25
_cell_length_c   10.09
_cell_angle_alpha   90.0
_cell_angle_beta   100.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YTl2Re
_chemical_formula_sum   'Y2 Tl4 Re2'
_cell_volume   181.35
_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  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.44  1.0
  Tl  Tl2  2  0.0  0.0  0.8  1.0
  Re  Re3  2  0.0  0.0  0.12  1.0

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