data_SrTiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.85
_cell_angle_alpha   101.9
_cell_angle_beta   101.9
_cell_angle_gamma   44.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiAu2
_chemical_formula_sum   'Sr1 Ti1 Au2'
_cell_volume   99.68
_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  0.02  0.0  0.98  1.0
  Ti  Ti3  1  0.52  0.0  0.6  1.0
  Au  Au0  1  0.98  0.0  0.3  1.0
  Au  Au1  1  0.42  0.0  0.68  1.0

data_SrTiAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   5.0
_cell_length_c   5.85
_cell_angle_alpha   101.9
_cell_angle_beta   90.0
_cell_angle_gamma   112.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiAu2
_chemical_formula_sum   'Sr1 Ti1 Au2'
_cell_volume   99.68
_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  0.98  0.02  1.0
  Ti  Ti1  1  0.0  0.48  0.4  1.0
  Au  Au2  1  0.0  0.02  0.7  1.0
  Au  Au3  1  0.0  0.58  0.32  1.0

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