data_Y3Hg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82
_cell_length_b   8.82
_cell_length_c   8.82
_cell_angle_alpha   96.51
_cell_angle_beta   96.51
_cell_angle_gamma   140.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Hg5
_chemical_formula_sum   'Y6 Hg10'
_cell_volume   409.78
_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  Y10  1  0.0  0.0  0.49  1.0
  Y  Y11  1  0.0  0.0  0.46  1.0
  Y  Y12  1  0.95  0.82  0.0  1.0
  Y  Y13  1  0.92  0.05  0.97  1.0
  Y  Y14  1  0.95  0.92  0.97  1.0
  Y  Y15  1  0.92  0.95  0.0  1.0
  Hg  Hg0  1  0.0  0.87  0.49  1.0
  Hg  Hg1  1  0.87  0.0  0.49  1.0
  Hg  Hg2  1  0.93  0.74  0.0  1.0
  Hg  Hg3  1  0.94  0.13  0.97  1.0
  Hg  Hg4  1  0.8  0.13  0.0  1.0
  Hg  Hg5  1  0.07  0.74  0.97  1.0
  Hg  Hg6  1  0.13  0.94  0.0  1.0
  Hg  Hg7  1  0.74  0.93  0.97  1.0
  Hg  Hg8  1  0.87  0.94  0.97  1.0
  Hg  Hg9  1  0.01  0.93  0.0  1.0

data_Y3Hg5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.94
_cell_length_b   8.82
_cell_length_c   8.82
_cell_angle_alpha   83.49
_cell_angle_beta   70.32
_cell_angle_gamma   70.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Hg5
_chemical_formula_sum   'Y6 Hg10'
_cell_volume   409.78
_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  0.0  0.0  0.51  1.0
  Y  Y1  1  0.0  0.0  0.54  1.0
  Y  Y2  1  0.05  0.87  0.03  1.0
  Y  Y3  1  0.82  0.13  -0.0  1.0
  Y  Y4  1  0.92  0.03  0.03  1.0
  Y  Y5  1  0.95  0.97  -0.0  1.0
  Hg  Hg6  1  0.0  0.87  0.51  1.0
  Hg  Hg7  1  0.13  0.67  -0.0  1.0
  Hg  Hg8  1  0.13  0.81  0.03  1.0
  Hg  Hg9  1  0.74  0.19  -0.0  1.0
  Hg  Hg10  1  0.74  0.33  0.03  1.0
  Hg  Hg11  1  0.87  0.13  0.51  1.0
  Hg  Hg12  1  0.93  0.08  -0.0  1.0
  Hg  Hg13  1  0.93  0.81  0.03  1.0
  Hg  Hg14  1  0.94  0.19  -0.0  1.0
  Hg  Hg15  1  0.94  0.92  0.03  1.0

Y Y Y Y Y Y Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg
Y Y Y Y Y Y Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg 0 1 o o o 0 6 o - o 0 7 - o o 1 6 o - o 1 7 - o o 2 15 + o o 2 8 o o o 2 12 + o o 3 9 o o o 3 14 o - o 3 13 o - o 4 5 o o + 4 15 + o + 5 14 o o - 8 11 + o - 8 12 + o o 9 10 o o + 9 13 o - o 10 13 o - - 11 12 o o + 12 15 o o o 13 14 o o o 