data_FeAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   143.63
_cell_angle_beta   129.15
_cell_angle_gamma   64.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAu3
_chemical_formula_sum   'Fe1 Au3'
_cell_volume   67.95
_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
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.28  0.4  1.0
  Au  Au1  1  0.0  0.0  0.5  1.0
  Au  Au2  1  0.66  0.0  0.1  1.0

data_FeAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.56
_cell_length_c   5.31
_cell_angle_alpha   115.43
_cell_angle_beta   108.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAu3
_chemical_formula_sum   'Fe1 Au3'
_cell_volume   67.95
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.5  0.5  0.5  1.0
  Au  Au2  1  0.55  0.9  0.55  1.0
  Au  Au3  1  0.6  0.88  0.88  1.0

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