data_Cd2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2SiMo
_chemical_formula_sum   'Cd2 Si1 Mo1'
_cell_volume   74.11
_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  0.41  0.41  0.39  1.0
  Cd  Cd1  1  0.41  0.41  0.88  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.63  1.0

data_Cd2SiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2SiMo
_chemical_formula_sum   'Cd4 Si2 Mo2'
_cell_volume   148.23
_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  2  0.41  0.0  0.39  1.0
  Cd  Cd1  2  0.41  0.0  0.88  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.63  1.0

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