data_Y3Mg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97
_cell_length_b   6.61
_cell_length_c   10.4
_cell_angle_alpha   58.71
_cell_angle_beta   39.02
_cell_angle_gamma   82.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Mg2
_chemical_formula_sum   'Y6 Mg4'
_cell_volume   287.0
_cell_formula_units_Z   2
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  0.41  0.8  0.32  1.0
  Y  Y5  1  0.54  0.22  0.32  1.0
  Y  Y6  1  0.39  0.48  0.73  1.0
  Y  Y7  1  0.53  0.06  0.73  1.0
  Y  Y8  1  0.97  0.51  0.18  1.0
  Y  Y9  1  0.99  0.26  0.95  1.0
  Mg  Mg0  1  0.68  0.78  0.56  1.0
  Mg  Mg1  1  0.26  0.25  0.56  1.0
  Mg  Mg2  1  0.7  0.5  0.15  1.0
  Mg  Mg3  1  0.25  0.52  0.15  1.0

data_Y3Mg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.64
_cell_length_b   6.61
_cell_length_c   8.97
_cell_angle_alpha   82.27
_cell_angle_beta   71.66
_cell_angle_gamma   64.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Mg2
_chemical_formula_sum   'Y6 Mg4'
_cell_volume   287.0
_cell_formula_units_Z   2
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  0.01  0.8  0.93  1.0
  Y  Y1  1  0.03  0.31  0.15  1.0
  Y  Y2  1  0.46  0.46  0.85  1.0
  Y  Y3  1  0.47  0.22  0.25  1.0
  Y  Y4  1  0.59  0.88  0.72  1.0
  Y  Y5  1  0.61  0.79  0.12  1.0
  Mg  Mg6  1  0.3  0.35  0.85  1.0
  Mg  Mg7  1  0.32  0.66  0.24  1.0
  Mg  Mg8  1  0.74  0.19  0.82  1.0
  Mg  Mg9  1  0.75  0.33  0.4  1.0

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