data_Cd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78
_cell_length_b   8.78
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   160.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2Se
_chemical_formula_sum   'Cd4 Se2'
_cell_volume   138.59
_cell_formula_units_Z   2
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  0.49  0.42  0.02  1.0
  Cd  Cd1  1  0.49  0.25  0.02  1.0
  Cd  Cd2  1  0.49  0.58  0.34  1.0
  Cd  Cd3  1  0.49  0.75  0.34  1.0
  Se  Se4  1  0.49  0.24  0.02  1.0
  Se  Se5  1  0.49  0.76  0.34  1.0

data_Cd2Se
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.99
_cell_length_b   5.37
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   99.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cd2Se
_chemical_formula_sum   'Cd4 Se2'
_cell_volume   138.59
_cell_formula_units_Z   2
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  2  0.25  0.66  0.75  1.0
  Cd  Cd1  2  0.42  0.66  0.92  1.0
  Se  Se2  2  0.24  0.66  0.74  1.0

Cd Cd Cd Cd Se Se
Cd Cd Cd Cd Se Se 0 4 o o o 0 1 o o o 1 4 o o o 2 5 o o o 2 3 o o o 3 5 o o o 