data_CaMoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   7.18
_cell_angle_alpha   156.35
_cell_angle_beta   156.35
_cell_angle_gamma   33.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoAu
_chemical_formula_sum   'Ca1 Mo1 Au1'
_cell_volume   59.54
_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
  Ca  Ca1  1  0.0  0.0  0.6  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.14  1.0

data_CaMoAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   106.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMoAu
_chemical_formula_sum   'Ca2 Mo2 Au2'
_cell_volume   119.08
_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
  Ca  Ca0  2  0.1  0.5  0.6  1.0
  Mo  Mo1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.14  0.0  0.14  1.0

Ca Mo Au
Ca Mo Au 0 0 + o + 0 0 o + + 0 2 o o o 0 1 o o + 1 2 o o o 