data_Cd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   6.54
_cell_angle_alpha   112.31
_cell_angle_beta   112.31
_cell_angle_gamma   32.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2Se
_chemical_formula_sum   'Cd4 Se2'
_cell_volume   146.82
_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  0.71  0.0  0.07  1.0
  Cd  Cd1  1  0.99  0.0  0.62  1.0
  Cd  Cd2  1  0.48  0.0  0.39  1.0
  Cd  Cd3  1  0.75  0.0  0.94  1.0
  Se  Se4  1  0.28  0.0  0.69  1.0
  Se  Se5  1  0.19  0.0  0.32  1.0

data_Cd2Se
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.75
_cell_length_b   6.54
_cell_length_c   6.79
_cell_angle_alpha   112.31
_cell_angle_beta   106.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cd2Se
_chemical_formula_sum   'Cd4 Se2'
_cell_volume   146.82
_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  0.0  0.06  0.48  1.0
  Cd  Cd1  2  0.0  0.38  0.24  1.0
  Se  Se2  2  0.0  0.32  0.96  1.0

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