data_HgGe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGe2Mo
_chemical_formula_sum   'Hg1 Ge2 Mo1'
_cell_volume   75.79
_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  Hg2  1  0.68  0.0  0.7  1.0
  Ge  Ge0  1  0.68  0.0  0.25  1.0
  Ge  Ge1  1  0.0  0.0  0.33  1.0
  Mo  Mo3  1  0.0  0.0  0.28  1.0

data_HgGe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGe2Mo
_chemical_formula_sum   'Hg1 Ge2 Mo1'
_cell_volume   75.79
_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  0.68  0.0  0.7  1.0
  Ge  Ge1  1  0.0  0.0  0.33  1.0
  Ge  Ge2  1  0.68  0.0  0.25  1.0
  Mo  Mo3  1  0.0  0.0  0.28  1.0

Hg Ge Ge Mo
Hg Ge Ge Mo 0 0 + + o 0 0 o + o 0 0 + o o 1 3 + o o 2 3 o o o 