data_GaHgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.55
_cell_length_b   10.55
_cell_length_c   10.55
_cell_angle_alpha   16.61
_cell_angle_beta   16.61
_cell_angle_gamma   16.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaHgGe2
_chemical_formula_sum   'Ga1 Hg1 Ge2'
_cell_volume   83.64
_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
  Ga  Ga0  1  0.0  0.0  0.97  1.0
  Hg  Hg3  1  0.0  0.0  0.64  1.0
  Ge  Ge1  1  0.0  0.0  0.18  1.0
  Ge  Ge2  1  0.0  0.0  0.22  1.0

data_GaHgGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   3.05
_cell_length_c   10.55
_cell_angle_alpha   90.0
_cell_angle_beta   99.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaHgGe2
_chemical_formula_sum   'Ga2 Hg2 Ge4'
_cell_volume   167.29
_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
  Ga  Ga0  2  0.0  0.0  0.03  1.0
  Hg  Hg1  2  0.0  0.0  0.36  1.0
  Ge  Ge2  2  0.0  0.0  0.78  1.0
  Ge  Ge3  2  0.0  0.0  0.82  1.0

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