data_SrZrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   5.05
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrAu2
_chemical_formula_sum   'Sr1 Zr1 Au2'
_cell_volume   92.39
_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  Sr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.53  0.62  1.0
  Au  Au0  1  0.74  0.53  0.0  1.0
  Au  Au1  1  0.74  0.0  0.62  1.0

data_SrZrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.05
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrAu2
_chemical_formula_sum   'Sr1 Zr1 Au2'
_cell_volume   92.39
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.53  0.62  1.0
  Au  Au2  1  0.74  0.0  0.62  1.0
  Au  Au3  1  0.74  0.53  0.0  1.0

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