data_HgB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   6.56
_cell_angle_alpha   152.0
_cell_angle_beta   150.68
_cell_angle_gamma   40.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Au
_chemical_formula_sum   'Hg1 B2 Au1'
_cell_volume   64.67
_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  0.59  0.0  0.68  1.0
  B  B1  1  0.59  0.0  0.82  1.0
  B  B2  1  0.0  0.0  0.45  1.0
  Au  Au0  1  0.0  0.0  0.48  1.0

data_HgB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.32
_cell_length_c   6.56
_cell_angle_alpha   104.66
_cell_angle_beta   104.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Au
_chemical_formula_sum   'Hg1 B2 Au1'
_cell_volume   64.67
_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  Hg0  1  0.91  0.32  0.91  1.0
  B  B1  1  0.55  0.55  0.55  1.0
  B  B2  1  0.76  0.18  0.76  1.0
  Au  Au3  1  0.52  0.52  0.52  1.0

Hg B B Au