data_YSn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   3.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSn2Hg
_chemical_formula_sum   'Y1 Sn2 Hg1'
_cell_volume   104.8
_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
  Sn  Sn1  1  0.75  0.95  0.82  1.0
  Sn  Sn2  1  0.75  0.05  0.82  1.0
  Hg  Hg0  1  0.51  0.0  0.0  1.0

data_YSn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   99.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSn2Hg
_chemical_formula_sum   'Y1 Sn2 Hg1'
_cell_volume   104.8
_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  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.82  0.75  0.05  1.0
  Sn  Sn2  1  0.82  0.75  0.95  1.0
  Hg  Hg3  1  -0.0  0.51  0.0  1.0

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