data_CdFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   4.14
_cell_angle_alpha   110.48
_cell_angle_beta   110.48
_cell_angle_gamma   87.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFeSe2
_chemical_formula_sum   'Cd1 Fe1 Se2'
_cell_volume   100.28
_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  0.8  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.9  0.82  0.0  1.0
  Se  Se3  1  0.9  0.18  0.0  1.0

data_CdFeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   87.44
_cell_angle_beta   69.52
_cell_angle_gamma   69.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFeSe2
_chemical_formula_sum   'Cd1 Fe1 Se2'
_cell_volume   100.28
_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  0.2  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  -0.0  0.1  0.82  1.0
  Se  Se3  1  -0.0  0.1  0.18  1.0

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