data_Zr2BAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   38.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BAu
_chemical_formula_sum   'Zr2 B1 Au1'
_cell_volume   70.45
_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
  Zr  Zr2  1  0.78  0.0  0.15  1.0
  Zr  Zr3  1  0.0  0.0  0.5  1.0
  B  B1  1  0.0  0.0  0.91  1.0
  Au  Au0  1  0.78  0.0  0.66  1.0

data_Zr2BAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.73
_cell_length_c   5.63
_cell_angle_alpha   109.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BAu
_chemical_formula_sum   'Zr2 B1 Au1'
_cell_volume   70.45
_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
  Zr  Zr0  1  0.0  0.5  0.5  1.0
  Zr  Zr1  1  0.22  0.15  0.15  1.0
  B  B2  1  0.0  0.91  0.91  1.0
  Au  Au3  1  0.22  0.66  0.66  1.0

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