data_Cr2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.22
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   91.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2AuCl
_chemical_formula_sum   'Cr2 Au1 Cl1'
_cell_volume   78.41
_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  0.36  0.61  0.99  1.0
  Cr  Cr3  1  0.9  0.61  0.02  1.0
  Au  Au0  1  0.63  0.0  0.51  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Cr2AuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.47
_cell_length_c   7.02
_cell_angle_alpha   91.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2AuCl
_chemical_formula_sum   'Cr2 Au1 Cl1'
_cell_volume   78.41
_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  0.39  0.1  0.98  1.0
  Cr  Cr1  1  0.39  0.64  0.01  1.0
  Au  Au2  1  0.0  0.37  0.49  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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