data_MnAl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   3.01
_cell_angle_alpha   105.66
_cell_angle_beta   105.66
_cell_angle_gamma   116.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Hg
_chemical_formula_sum   'Mn1 Al2 Hg1'
_cell_volume   69.14
_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
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.44  0.32  0.0  1.0
  Al  Al1  1  0.44  0.68  0.0  1.0
  Hg  Hg2  1  0.88  0.0  0.0  1.0

data_MnAl2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.94
_cell_length_c   5.46
_cell_angle_alpha   116.66
_cell_angle_beta   105.66
_cell_angle_gamma   90.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Hg
_chemical_formula_sum   'Mn1 Al2 Hg1'
_cell_volume   69.14
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.32  0.32  0.76  1.0
  Al  Al2  1  0.68  0.68  0.12  1.0
  Hg  Hg3  1  0.0  0.0  0.88  1.0

Mn Al Al Hg
Mn Al Al Hg 0 3 - o o 0 1 o o o 1 2 o o o 2 3 o + o 