data_Sr2ZrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   136.29
_cell_angle_beta   136.29
_cell_angle_gamma   63.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrAu
_chemical_formula_sum   'Sr2 Zr1 Au1'
_cell_volume   122.37
_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  0.0  1.0
  Sr  Sr2  1  0.37  0.0  0.71  1.0
  Zr  Zr3  1  0.0  0.0  0.42  1.0
  Au  Au0  1  0.0  0.37  0.71  1.0

data_Sr2ZrAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   6.38
_cell_angle_alpha   111.86
_cell_angle_beta   111.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrAu
_chemical_formula_sum   'Sr2 Zr1 Au1'
_cell_volume   122.37
_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
  Sr  Sr1  1  0.29  0.0  0.66  1.0
  Zr  Zr2  1  0.58  0.0  0.58  1.0
  Au  Au3  1  0.66  0.37  0.66  1.0

Sr Sr Zr Au