data_CdFe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   133.61
_cell_angle_beta   133.61
_cell_angle_gamma   67.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2Si
_chemical_formula_sum   'Cd1 Fe2 Si1'
_cell_volume   55.7
_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  0.88  0.0  0.98  1.0
  Fe  Fe1  1  0.0  0.0  0.96  1.0
  Fe  Fe2  1  0.0  0.88  0.98  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_CdFe2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   4.76
_cell_angle_alpha   113.19
_cell_angle_beta   113.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2Si
_chemical_formula_sum   'Cd1 Fe2 Si1'
_cell_volume   55.7
_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  0.98  0.1  0.1  1.0
  Fe  Fe1  1  0.1  0.98  0.1  1.0
  Fe  Fe2  1  0.96  0.96  0.96  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Cd Fe Fe Si
Cd Fe Fe Si 0 3 + o + 1 3 o o + 2 3 o + + 