data_Sr2ZrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   148.62
_cell_angle_beta   131.45
_cell_angle_gamma   58.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrAu
_chemical_formula_sum   'Sr2 Zr1 Au1'
_cell_volume   129.32
_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  0.0  0.0  0.54  1.0
  Sr  Sr2  1  0.0  0.85  0.09  1.0
  Zr  Zr3  1  0.0  0.0  0.71  1.0
  Au  Au0  1  0.88  0.0  0.74  1.0

data_Sr2ZrAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.71
_cell_length_c   6.94
_cell_angle_alpha   114.28
_cell_angle_beta   105.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrAu
_chemical_formula_sum   'Sr2 Zr1 Au1'
_cell_volume   129.32
_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  0.46  0.46  0.46  1.0
  Sr  Sr1  1  0.91  0.76  0.76  1.0
  Zr  Zr2  1  0.29  0.29  0.29  1.0
  Au  Au3  1  0.14  0.26  0.14  1.0

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