data_HgB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.25
_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  0.57  0.0  0.64  1.0
  B  B1  1  0.57  0.0  0.11  1.0
  B  B2  1  0.0  0.0  0.89  1.0
  Au  Au0  1  0.0  0.0  0.32  1.0

data_HgB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.42
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.37
_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  0.0  0.57  0.64  1.0
  B  B1  1  0.0  0.0  0.89  1.0
  B  B2  1  0.0  0.57  0.11  1.0
  Au  Au3  1  0.0  0.0  0.32  1.0

Hg B B Au