data_ZrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAu2
_chemical_formula_sum   'Zr1 Au2'
_cell_volume   56.75
_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  0.0  0.0  0.0  1.0
  Au  Au0  1  0.38  0.37  0.45  1.0
  Au  Au1  1  0.0  0.74  0.45  1.0

data_ZrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAu2
_chemical_formula_sum   'Zr1 Au2'
_cell_volume   56.75
_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  0.0  0.0  1.0
  Au  Au1  1  0.45  -0.0  0.74  1.0
  Au  Au2  1  0.45  0.38  0.37  1.0

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