data_Cd2FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2FeSi
_chemical_formula_sum   'Cd2 Fe1 Si1'
_cell_volume   69.99
_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  0.37  0.14  0.5  1.0
  Cd  Cd1  1  0.37  0.86  0.5  1.0
  Fe  Fe2  1  0.73  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Cd2FeSi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.07
_cell_length_b   3.0
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   114.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cd2FeSi
_chemical_formula_sum   'Cd2 Fe1 Si1'
_cell_volume   69.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.37  0.5  0.86  1.0
  Cd  Cd1  1  0.37  0.5  0.14  1.0
  Fe  Fe2  1  0.73  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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