data_YMgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   143.43
_cell_angle_beta   131.17
_cell_angle_gamma   62.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgHg2
_chemical_formula_sum   'Y1 Mg1 Hg2'
_cell_volume   98.29
_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  0.5  0.68  1.0
  Mg  Mg2  1  0.0  0.0  0.06  1.0
  Hg  Hg0  1  0.0  0.0  0.06  1.0
  Hg  Hg1  1  0.9  0.0  0.55  1.0

data_YMgHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   5.0
_cell_length_c   6.05
_cell_angle_alpha   114.41
_cell_angle_beta   108.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgHg2
_chemical_formula_sum   'Y1 Mg1 Hg2'
_cell_volume   98.29
_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  Y0  1  0.32  0.82  0.82  1.0
  Mg  Mg1  1  0.94  0.94  0.94  1.0
  Hg  Hg2  1  0.35  0.45  0.35  1.0
  Hg  Hg3  1  0.94  0.94  0.94  1.0

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