data_Y2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.97
_cell_length_b   14.97
_cell_length_c   14.97
_cell_angle_alpha   161.06
_cell_angle_beta   161.06
_cell_angle_gamma   26.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Mg
_chemical_formula_sum   'Y8 Mg4'
_cell_volume   353.2
_cell_formula_units_Z   4
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  Y4  1  0.46  0.0  0.52  1.0
  Y  Y5  1  0.46  0.0  0.04  1.0
  Y  Y6  1  0.0  0.0  0.8  1.0
  Y  Y7  1  0.0  0.0  0.32  1.0
  Y  Y8  1  0.46  0.0  0.74  1.0
  Y  Y9  1  0.46  0.0  0.82  1.0
  Y  Y10  1  0.0  0.0  0.01  1.0
  Y  Y11  1  0.0  0.0  0.1  1.0
  Mg  Mg0  1  0.0  0.46  0.83  1.0
  Mg  Mg1  1  0.0  0.46  0.73  1.0
  Mg  Mg2  1  0.0  0.0  0.67  1.0
  Mg  Mg3  1  0.0  0.0  0.45  1.0

data_Y2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   14.97
_cell_angle_alpha   99.47
_cell_angle_beta   99.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Mg
_chemical_formula_sum   'Y8 Mg4'
_cell_volume   353.2
_cell_formula_units_Z   4
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  0.18  0.0  0.64  1.0
  Y  Y1  1  0.2  0.0  0.2  1.0
  Y  Y2  1  0.26  0.0  0.73  1.0
  Y  Y3  1  0.48  0.0  0.95  1.0
  Y  Y4  1  0.68  0.0  0.68  1.0
  Y  Y5  1  0.9  0.0  0.9  1.0
  Y  Y6  1  0.96  0.0  0.42  1.0
  Y  Y7  1  0.99  0.0  0.99  1.0
  Mg  Mg8  1  0.33  0.0  0.33  1.0
  Mg  Mg9  1  0.55  0.0  0.55  1.0
  Mg  Mg10  1  0.63  0.46  0.63  1.0
  Mg  Mg11  1  0.74  0.46  0.74  1.0

Y Y Y Y Y Y Y Y Mg Mg Mg Mg
Y Y Y Y Y Y Y Y Mg Mg Mg Mg 0 6 o o o 0 6 + o + 0 7 o o o 0 7 + o + 1 10 o o - 1 11 + o o 2 10 o o o 3 9 o o o 3 8 o o o 3 4 o o o 3 11 o o o 3 5 o o o 4 5 o o o 6 7 o o o 8 9 o o o 