data_CuMo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   5.11
_cell_angle_alpha   96.26
_cell_angle_beta   96.26
_cell_angle_gamma   32.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuMo2Au
_chemical_formula_sum   'Cu1 Mo2 Au1'
_cell_volume   62.33
_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
  Cu  Cu1  1  0.76  0.0  0.28  1.0
  Mo  Mo2  1  0.05  0.0  0.01  1.0
  Mo  Mo3  1  0.82  0.0  0.87  1.0
  Au  Au0  1  0.31  0.0  0.46  1.0

data_CuMo2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.79
_cell_length_c   5.11
_cell_angle_alpha   96.26
_cell_angle_beta   90.0
_cell_angle_gamma   106.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuMo2Au
_chemical_formula_sum   'Cu1 Mo2 Au1'
_cell_volume   62.33
_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
  Cu  Cu0  1  0.0  0.24  0.72  1.0
  Mo  Mo1  1  0.0  0.18  0.13  1.0
  Mo  Mo2  1  0.0  0.95  0.99  1.0
  Au  Au3  1  0.0  0.69  0.54  1.0

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