data_YTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.87
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   105.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2Ir
_chemical_formula_sum   'Y1 Tl2 Ir1'
_cell_volume   104.64
_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  0.26  0.0  0.92  1.0
  Tl  Tl1  1  0.21  0.0  0.07  1.0
  Tl  Tl2  1  0.28  0.93  0.09  1.0
  Ir  Ir0  1  0.23  0.93  0.26  1.0

data_YTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.92
_cell_length_c   7.15
_cell_angle_alpha   105.28
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2Ir
_chemical_formula_sum   'Y1 Tl2 Ir1'
_cell_volume   104.64
_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  Y0  1  0.0  0.74  0.08  1.0
  Tl  Tl1  1  0.0  0.79  0.93  1.0
  Tl  Tl2  1  0.07  0.72  0.91  1.0
  Ir  Ir3  1  0.07  0.77  0.74  1.0

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