data_CrAu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   142.55
_cell_angle_beta   142.55
_cell_angle_gamma   54.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAu2Cl
_chemical_formula_sum   'Cr1 Au2 Cl1'
_cell_volume   78.14
_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  Cr3  1  0.0  0.0  0.32  1.0
  Au  Au0  1  0.0  0.92  0.66  1.0
  Au  Au1  1  0.92  0.0  0.66  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_CrAu2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   117.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrAu2Cl
_chemical_formula_sum   'Cr2 Au4 Cl2'
_cell_volume   156.27
_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  0.0  0.0  0.68  1.0
  Au  Au1  4  0.46  0.46  0.26  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

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