data_YHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   145.69
_cell_angle_beta   133.11
_cell_angle_gamma   59.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHg
_chemical_formula_sum   'Y2 Hg2'
_cell_volume   104.47
_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  Y2  1  0.0  0.79  0.27  1.0
  Y  Y3  1  0.87  0.74  0.25  1.0
  Hg  Hg0  1  0.87  0.26  0.54  1.0
  Hg  Hg1  1  0.0  0.26  0.98  1.0

data_YHg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.75
_cell_length_b   5.05
_cell_length_c   6.35
_cell_angle_alpha   113.45
_cell_angle_beta   107.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   YHg
_chemical_formula_sum   'Y2 Hg2'
_cell_volume   104.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.03  0.02  0.58  1.0
  Hg  Hg1  2  0.5  0.78  0.35  1.0

Y Y Hg Hg
Y Y Hg Hg 0 1 - o o 0 2 - + o 0 2 - o - 0 3 o o - 1 2 o + o 1 3 + + o 1 3 + o - 2 3 + o o 