data_SrFe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   4.72
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   99.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe2Au
_chemical_formula_sum   'Sr1 Fe2 Au1'
_cell_volume   90.88
_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  Sr3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.49  0.36  0.53  1.0
  Fe  Fe2  1  0.12  0.36  0.91  1.0
  Au  Au0  1  0.31  0.0  0.72  1.0

data_SrFe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.72
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   99.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe2Au
_chemical_formula_sum   'Sr1 Fe2 Au1'
_cell_volume   90.88
_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
  Fe  Fe1  1  0.12  0.36  0.91  1.0
  Fe  Fe2  1  0.49  0.36  0.53  1.0
  Au  Au3  1  0.31  0.0  0.72  1.0

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