data_Y2ScHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.99
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScHg
_chemical_formula_sum   'Y2 Sc1 Hg1'
_cell_volume   107.67
_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  Y2  1  0.94  0.99  0.77  1.0
  Y  Y3  1  0.94  0.99  0.21  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.49  1.0

data_Y2ScHg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.87
_cell_length_b   3.99
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Y2ScHg
_chemical_formula_sum   'Y2 Sc1 Hg1'
_cell_volume   107.67
_cell_formula_units_Z   1
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  1  0.94  0.0  0.21  1.0
  Y  Y1  1  0.94  0.0  0.77  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.49  1.0

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