data_SrTaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTaAu2
_chemical_formula_sum   'Sr1 Ta1 Au2'
_cell_volume   85.51
_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
  Ta  Ta3  1  0.67  0.0  0.0  1.0
  Au  Au0  1  0.84  0.11  0.54  1.0
  Au  Au1  1  0.84  0.89  0.54  1.0

data_SrTaAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.08
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrTaAu2
_chemical_formula_sum   'Sr1 Ta1 Au2'
_cell_volume   85.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ta  Ta1  1  0.0  0.0  0.67  1.0
  Au  Au2  2  0.54  0.11  0.84  1.0

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