data_YMg2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.78
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Tl
_chemical_formula_sum   'Y1 Mg2 Tl1'
_cell_volume   101.41
_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
  Y  Y3  1  0.0  0.0  0.58  1.0
  Mg  Mg0  1  0.8  0.89  0.21  1.0
  Mg  Mg1  1  0.0  0.0  0.84  1.0
  Tl  Tl2  1  0.8  0.89  0.54  1.0

data_YMg2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.78
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Tl
_chemical_formula_sum   'Y1 Mg2 Tl1'
_cell_volume   101.41
_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
  Y  Y0  1  0.0  0.0  0.58  1.0
  Mg  Mg1  1  0.0  0.0  0.84  1.0
  Mg  Mg2  1  0.8  0.89  0.21  1.0
  Tl  Tl3  1  0.8  0.89  0.54  1.0

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