data_Sr2ZrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.78
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   92.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrAu
_chemical_formula_sum   'Sr2 Zr1 Au1'
_cell_volume   121.87
_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
  Sr  Sr1  1  0.61  0.89  0.25  1.0
  Sr  Sr2  1  0.78  0.89  0.46  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.85  0.0  0.35  1.0

data_Sr2ZrAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.78
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   92.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrAu
_chemical_formula_sum   'Sr2 Zr1 Au1'
_cell_volume   121.87
_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
  Sr  Sr0  1  0.61  0.89  0.25  1.0
  Sr  Sr1  1  0.78  0.89  0.46  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.85  0.0  0.35  1.0

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