data_YMg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Hg
_chemical_formula_sum   'Y1 Mg2 Hg1'
_cell_volume   96.82
_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  Y3  1  0.0  0.0  0.89  1.0
  Mg  Mg1  1  0.0  0.0  0.49  1.0
  Mg  Mg2  1  0.79  0.79  0.7  1.0
  Hg  Hg0  1  0.79  0.79  0.86  1.0

data_YMg2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YMg2Hg
_chemical_formula_sum   'Y2 Mg4 Hg2'
_cell_volume   193.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.89  1.0
  Mg  Mg1  2  0.0  0.0  0.49  1.0
  Mg  Mg2  2  0.29  0.5  0.7  1.0
  Hg  Hg3  2  0.29  0.5  0.86  1.0

Y Mg Mg Hg