data_Mg2HgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2HgGe
_chemical_formula_sum   'Mg2 Hg1 Ge1'
_cell_volume   82.24
_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  Mg2  1  0.73  0.24  0.69  1.0
  Mg  Mg3  1  0.73  0.76  0.69  1.0
  Hg  Hg1  1  0.45  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_Mg2HgGe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.39
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg2HgGe
_chemical_formula_sum   'Mg2 Hg1 Ge1'
_cell_volume   82.25
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.69  0.24  0.73  1.0
  Hg  Hg1  1  0.0  0.0  0.45  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

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