data_Cd2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2FeSe
_chemical_formula_sum   'Cd2 Fe1 Se1'
_cell_volume   78.32
_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  0.47  0.47  0.13  1.0
  Cd  Cd1  1  0.47  0.47  0.9  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.52  1.0

data_Cd2FeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2FeSe
_chemical_formula_sum   'Cd4 Fe2 Se2'
_cell_volume   156.65
_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  0.47  0.0  0.13  1.0
  Cd  Cd1  2  0.47  0.0  0.9  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.52  1.0

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