data_SrHgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.65
_cell_angle_alpha   113.63
_cell_angle_beta   113.63
_cell_angle_gamma   53.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHgAu2
_chemical_formula_sum   'Sr1 Hg1 Au2'
_cell_volume   102.76
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.2  0.0  0.53  1.0
  Au  Au0  1  0.35  0.0  0.34  1.0
  Au  Au1  1  0.05  0.0  0.71  1.0

data_SrHgAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   5.02
_cell_length_c   5.65
_cell_angle_alpha   113.63
_cell_angle_beta   90.0
_cell_angle_gamma   116.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHgAu2
_chemical_formula_sum   'Sr1 Hg1 Au2'
_cell_volume   102.76
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.8  0.47  1.0
  Au  Au2  1  0.0  0.65  0.66  1.0
  Au  Au3  1  0.0  0.95  0.29  1.0

Sr Hg Au Au
Sr Hg Au Au 0 3 o o - 0 2 o o o 1 3 o o o 1 2 o o o 