data_Cd2FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   135.14
_cell_angle_beta   135.14
_cell_angle_gamma   65.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2FeMo
_chemical_formula_sum   'Cd2 Fe1 Mo1'
_cell_volume   68.28
_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
  Cd  Cd0  1  0.0  0.98  0.18  1.0
  Cd  Cd1  1  0.98  0.0  0.18  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.36  1.0

data_Cd2FeMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   122.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2FeMo
_chemical_formula_sum   'Cd4 Fe2 Mo2'
_cell_volume   136.57
_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
  Cd  Cd0  4  0.01  0.01  0.2  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.0  0.0  0.36  1.0

Cd Cd Fe Mo
Cd Cd Fe Mo 0 1 - + o 0 2 o + o 0 3 o + o 1 2 + o o 1 3 + o o 