data_Cd2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   153.4
_cell_angle_beta   137.46
_cell_angle_gamma   50.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2FeSe
_chemical_formula_sum   'Cd2 Fe1 Se1'
_cell_volume   82.55
_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  0.0  0.15  1.0
  Cd  Cd1  1  0.0  0.36  0.12  1.0
  Fe  Fe2  1  0.0  0.0  0.62  1.0
  Se  Se3  1  0.49  0.0  0.83  1.0

data_Cd2FeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.71
_cell_length_c   6.49
_cell_angle_alpha   111.27
_cell_angle_beta   103.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2FeSe
_chemical_formula_sum   'Cd2 Fe1 Se1'
_cell_volume   82.55
_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  0.15  0.15  1.0
  Cd  Cd1  1  0.64  0.77  0.77  1.0
  Fe  Fe2  1  0.0  0.62  0.62  1.0
  Se  Se3  1  0.0  0.83  0.34  1.0

Cd Cd Fe Se