data_CrFeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.42
_cell_length_c   2.65
_cell_angle_alpha   81.46
_cell_angle_beta   75.01
_cell_angle_gamma   23.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeAu
_chemical_formula_sum   'Cr1 Fe1 Au1'
_cell_volume   42.07
_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  0.59  0.12  0.46  1.0
  Fe  Fe2  1  0.59  0.12  0.99  1.0
  Au  Au0  1  0.59  0.12  0.44  1.0

data_CrFeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.18
_cell_length_b   12.45
_cell_length_c   2.65
_cell_angle_alpha   90.0
_cell_angle_beta   126.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrFeAu
_chemical_formula_sum   'Cr2 Fe2 Au2'
_cell_volume   84.14
_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  0.09  0.5  0.05  1.0
  Fe  Fe1  2  0.09  0.5  0.58  1.0
  Au  Au2  2  0.09  0.5  0.03  1.0

Cr Fe Au
Cr Fe Au 0 2 o o o 0 1 o o o 0 1 o o - 1 2 o o o 1 2 o o + 