data_CrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   147.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAu
_chemical_formula_sum   'Cr2 Au2'
_cell_volume   71.61
_cell_formula_units_Z   2
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  Cr2  1  0.51  0.35  0.13  1.0
  Cr  Cr3  1  0.51  0.65  0.38  1.0
  Au  Au0  1  0.51  0.64  0.13  1.0
  Au  Au1  1  0.51  0.36  0.38  1.0

data_CrAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.02
_cell_length_b   4.5
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   106.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrAu
_chemical_formula_sum   'Cr2 Au2'
_cell_volume   71.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Cr0  2  0.35  0.63  0.35  1.0
  Au  Au1  2  0.36  0.37  0.36  1.0

Cr Cr Au Au
Cr Cr Au Au 0 3 o o o 1 2 o o o 