data_MgSn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.49
_cell_angle_alpha   102.87
_cell_angle_beta   102.87
_cell_angle_gamma   35.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2Hg
_chemical_formula_sum   'Mg1 Sn2 Hg1'
_cell_volume   101.02
_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
  Mg  Mg1  1  0.72  0.0  0.95  1.0
  Sn  Sn2  1  0.58  0.0  0.3  1.0
  Sn  Sn3  1  0.87  0.0  0.35  1.0
  Hg  Hg0  1  0.9  0.0  0.74  1.0

data_MgSn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   5.49
_cell_length_c   5.72
_cell_angle_alpha   102.87
_cell_angle_beta   107.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2Hg
_chemical_formula_sum   'Mg1 Sn2 Hg1'
_cell_volume   101.02
_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
  Mg  Mg0  1  0.0  0.95  0.72  1.0
  Sn  Sn1  1  0.0  0.3  0.58  1.0
  Sn  Sn2  1  0.0  0.35  0.87  1.0
  Hg  Hg3  1  0.0  0.74  0.9  1.0

Mg Sn Sn Hg
Mg Sn Sn Hg 0 3 o o o 0 2 o o + 1 2 o o o 