data_Cr2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   132.84
_cell_angle_beta   132.84
_cell_angle_gamma   68.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeAu
_chemical_formula_sum   'Cr2 Fe1 Au1'
_cell_volume   52.17
_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  0.85  0.91  1.0
  Cr  Cr2  1  0.85  0.0  0.91  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.81  1.0

data_Cr2FeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   124.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2FeAu
_chemical_formula_sum   'Cr4 Fe2 Au2'
_cell_volume   104.35
_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  4  0.08  0.08  0.06  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.0  0.0  0.81  1.0

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