data_HgAs2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAs2Au
_chemical_formula_sum   'Hg1 As2 Au1'
_cell_volume   81.18
_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  0.43  0.43  0.0  1.0
  As  As0  1  0.43  0.0  0.72  1.0
  As  As1  1  0.0  0.43  0.72  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0

data_HgAs2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgAs2Au
_chemical_formula_sum   'Hg2 As4 Au2'
_cell_volume   162.37
_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
  Hg  Hg0  2  0.43  0.0  0.0  1.0
  As  As1  4  0.21  0.21  0.72  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0

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