data_Hg2GePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   3.71
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   112.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GePt
_chemical_formula_sum   'Hg2 Ge1 Pt1'
_cell_volume   96.75
_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
  Hg  Hg1  1  0.14  0.85  0.91  1.0
  Hg  Hg2  1  0.61  0.0  0.66  1.0
  Ge  Ge0  1  0.68  0.0  0.57  1.0
  Pt  Pt3  1  0.06  0.85  0.35  1.0

data_Hg2GePt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.23
_cell_length_c   5.41
_cell_angle_alpha   112.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GePt
_chemical_formula_sum   'Hg2 Ge1 Pt1'
_cell_volume   96.75
_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
  Hg  Hg0  1  0.0  0.39  0.34  1.0
  Hg  Hg1  1  0.15  0.86  0.09  1.0
  Ge  Ge2  1  0.0  0.32  0.43  1.0
  Pt  Pt3  1  0.15  0.94  0.65  1.0

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