data_GaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24
_cell_length_b   8.24
_cell_length_c   3.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaHg2
_chemical_formula_sum   'Ga3 Hg6'
_cell_volume   220.86
_cell_formula_units_Z   3
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  0.76  0.88  1.0
  Ga  Ga1  1  0.12  0.38  0.88  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.27  0.0  0.88  1.0
  Hg  Hg4  1  0.87  0.96  0.88  1.0
  Hg  Hg5  1  0.99  0.17  0.88  1.0
  Hg  Hg6  1  0.94  0.0  0.0  1.0
  Hg  Hg7  1  0.53  0.28  0.0  1.0
  Hg  Hg8  1  0.65  0.86  0.0  1.0

data_GaHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   8.24
_cell_length_c   8.24
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaHg2
_chemical_formula_sum   'Ga3 Hg6'
_cell_volume   220.86
_cell_formula_units_Z   3
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  0.0  1.0
  Ga  Ga1  1  0.88  -0.0  0.76  1.0
  Ga  Ga2  1  0.88  0.12  0.38  1.0
  Hg  Hg3  1  0.0  0.53  0.28  1.0
  Hg  Hg4  1  0.0  0.65  0.86  1.0
  Hg  Hg5  1  0.0  0.94  0.0  1.0
  Hg  Hg6  1  0.88  0.27  0.0  1.0
  Hg  Hg7  1  0.88  0.87  0.96  1.0
  Hg  Hg8  1  0.88  0.99  0.17  1.0

Ga Ga Ga Hg Hg Hg Hg Hg Hg
Ga Ga Ga Hg Hg Hg Hg Hg Hg 0 2 o + + 0 6 - + + 0 4 - o o 0 3 o + o 1 5 - o o 2 6 - o o 2 3 o o - 2 5 - o - 3 7 o o + 4 6 o + + 4 5 o + o 4 8 o o + 5 6 o o + 