data_CrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   142.95
_cell_angle_beta   137.01
_cell_angle_gamma   58.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAu2
_chemical_formula_sum   'Cr1 Au2'
_cell_volume   51.64
_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  Cr2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.97  1.0
  Au  Au1  1  0.0  0.0  0.81  1.0

data_CrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.68
_cell_length_c   5.02
_cell_angle_alpha   111.49
_cell_angle_beta   108.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAu2
_chemical_formula_sum   'Cr1 Au2'
_cell_volume   51.64
_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  Cr0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.03  0.03  0.03  1.0
  Au  Au2  1  0.19  0.19  0.19  1.0

Cr Au Au