data_ZnB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnB2Au
_chemical_formula_sum   'Zn1 B2 Au1'
_cell_volume   48.53
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  B  B1  1  0.22  0.39  0.55  1.0
  B  B2  1  0.22  0.61  0.55  1.0
  Au  Au0  1  0.44  0.0  0.0  1.0

data_ZnB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.03
_cell_length_c   4.03
_cell_angle_alpha   105.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnB2Au
_chemical_formula_sum   'Zn1 B2 Au1'
_cell_volume   48.53
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.55  0.22  0.39  1.0
  B  B2  1  0.55  0.22  0.61  1.0
  Au  Au3  1  0.0  0.44  0.0  1.0

Zn B B Au
Zn B B Au 0 1 o o - 0 3 o o o 1 2 o o o 2 3 o + + 