data_CrAsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.71
_cell_angle_alpha   99.33
_cell_angle_beta   99.33
_cell_angle_gamma   41.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAsAu2
_chemical_formula_sum   'Cr1 As1 Au2'
_cell_volume   70.07
_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  0.65  0.0  0.39  1.0
  As  As0  1  1.0  0.0  0.89  1.0
  Au  Au1  1  0.02  0.0  0.06  1.0
  Au  Au2  1  0.16  0.0  0.08  1.0

data_CrAsAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.34
_cell_length_c   5.71
_cell_angle_alpha   99.33
_cell_angle_beta   90.0
_cell_angle_gamma   110.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAsAu2
_chemical_formula_sum   'Cr1 As1 Au2'
_cell_volume   70.07
_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  0.35  0.61  1.0
  As  As1  1  0.0  0.0  0.11  1.0
  Au  Au2  1  0.0  0.84  0.92  1.0
  Au  Au3  1  0.0  0.98  0.94  1.0

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