data_CrFe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   129.96
_cell_angle_beta   129.96
_cell_angle_gamma   73.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Au
_chemical_formula_sum   'Cr1 Fe2 Au1'
_cell_volume   49.7
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.87  0.77  1.0
  Fe  Fe3  1  0.87  0.0  0.77  1.0
  Au  Au0  1  0.0  0.0  0.55  1.0

data_CrFe2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   4.43
_cell_angle_alpha   90.0
_cell_angle_beta   126.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrFe2Au
_chemical_formula_sum   'Cr2 Fe4 Au2'
_cell_volume   99.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.16  0.06  0.1  1.0
  Au  Au2  2  0.45  0.0  0.45  1.0

Cr Fe Fe Au