data_CrMoAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoAu2
_chemical_formula_sum   'Cr1 Mo1 Au2'
_cell_volume   64.95
_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  0.33  1.0
  Mo  Mo3  1  0.58  0.0  0.5  1.0
  Au  Au0  1  0.0  0.0  0.09  1.0
  Au  Au1  1  0.58  0.0  0.57  1.0

data_CrMoAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoAu2
_chemical_formula_sum   'Cr1 Mo1 Au2'
_cell_volume   64.95
_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  0.33  1.0
  Mo  Mo1  1  0.58  0.0  0.5  1.0
  Au  Au2  1  0.0  0.0  0.09  1.0
  Au  Au3  1  0.58  0.0  0.57  1.0

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