data_YMg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   135.23
_cell_angle_beta   135.23
_cell_angle_gamma   65.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Hg
_chemical_formula_sum   'Y1 Mg2 Hg1'
_cell_volume   100.69
_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  0.0  1.0
  Mg  Mg1  1  0.0  0.25  0.49  1.0
  Mg  Mg2  1  0.25  0.0  0.49  1.0
  Hg  Hg0  1  0.0  0.0  0.98  1.0

data_YMg2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   122.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YMg2Hg
_chemical_formula_sum   'Y2 Mg4 Hg2'
_cell_volume   201.37
_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  0.0  1.0
  Mg  Mg1  4  0.38  0.38  0.24  1.0
  Hg  Hg2  2  0.0  0.0  0.98  1.0

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