data_Sr2GeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   8.06
_cell_angle_alpha   104.41
_cell_angle_beta   104.41
_cell_angle_gamma   54.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2GeAu
_chemical_formula_sum   'Sr2 Ge1 Au1'
_cell_volume   133.6
_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  0.33  0.0  0.85  1.0
  Sr  Sr3  1  0.61  0.0  0.88  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.97  0.0  0.87  1.0

data_Sr2GeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.61
_cell_length_c   8.06
_cell_angle_alpha   104.41
_cell_angle_beta   90.0
_cell_angle_gamma   117.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2GeAu
_chemical_formula_sum   'Sr2 Ge1 Au1'
_cell_volume   133.6
_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  0.39  0.12  1.0
  Sr  Sr1  1  0.0  0.67  0.15  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.03  0.13  1.0

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