data_Sr2ScAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   44.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ScAu
_chemical_formula_sum   'Sr2 Sc1 Au1'
_cell_volume   139.62
_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  0.04  0.0  0.11  1.0
  Sr  Sr3  1  0.0  0.0  0.05  1.0
  Sc  Sc1  1  0.0  0.0  0.11  1.0
  Au  Au0  1  0.04  0.0  0.9  1.0

data_Sr2ScAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   5.27
_cell_length_c   7.02
_cell_angle_alpha   112.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ScAu
_chemical_formula_sum   'Sr2 Sc1 Au1'
_cell_volume   139.62
_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  0.05  0.05  1.0
  Sr  Sr1  1  0.96  0.11  0.11  1.0
  Sc  Sc2  1  0.0  0.11  0.11  1.0
  Au  Au3  1  0.96  0.9  0.9  1.0

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