data_Hg2BAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   26.04
_cell_angle_beta   26.04
_cell_angle_gamma   26.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BAu
_chemical_formula_sum   'Hg2 B1 Au1'
_cell_volume   75.43
_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  Hg2  1  0.0  0.0  0.26  1.0
  Hg  Hg3  1  0.0  0.0  0.85  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.05  1.0

data_Hg2BAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.96
_cell_length_b   3.44
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   105.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2BAu
_chemical_formula_sum   'Hg4 B2 Au2'
_cell_volume   150.86
_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  0.0  0.0  0.15  1.0
  Hg  Hg1  2  0.0  0.0  0.74  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.95  1.0

Hg Hg B Au