data_MgSn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2Hg
_chemical_formula_sum   'Mg1 Sn2 Hg1'
_cell_volume   101.92
_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  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.99  0.99  0.6  1.0
  Sn  Sn3  1  0.99  0.99  0.83  1.0
  Hg  Hg0  1  0.0  0.0  0.21  1.0

data_MgSn2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSn2Hg
_chemical_formula_sum   'Mg2 Sn4 Hg2'
_cell_volume   203.84
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Sn  Sn1  2  0.49  0.5  0.6  1.0
  Sn  Sn2  2  0.49  0.5  0.83  1.0
  Hg  Hg3  2  0.0  0.0  0.21  1.0

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