data_HgAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAu3
_chemical_formula_sum   'Hg1 Au3'
_cell_volume   76.05
_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  Hg3  1  0.99  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.5  0.88  0.5  1.0
  Au  Au2  1  0.5  0.12  0.5  1.0

data_HgAu3
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   5.19
_cell_length_b   3.0
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   109.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   HgAu3
_chemical_formula_sum   'Hg1 Au3'
_cell_volume   76.05
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  0.5  0.0  0.0  1.0
  Au  Au1  2  0.0  0.5  0.88  1.0
  Au  Au2  1  0.5  0.0  0.0  1.0

Hg Au Au Au
Hg Au Au Au 0 1 + o o 2 3 o + o 