data_Cd3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   146.32
_cell_angle_beta   48.9
_cell_angle_gamma   145.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Se
_chemical_formula_sum   'Cd3 Se1'
_cell_volume   101.65
_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  0.83  0.54  1.0
  Cd  Cd1  1  0.99  0.44  0.51  1.0
  Cd  Cd2  1  0.0  0.26  0.17  1.0
  Se  Se3  1  0.0  0.0  0.17  1.0

data_Cd3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.07
_cell_length_c   6.88
_cell_angle_alpha   107.2
_cell_angle_beta   106.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Se
_chemical_formula_sum   'Cd3 Se1'
_cell_volume   101.65
_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  0.17  0.91  0.91  1.0
  Cd  Cd1  1  0.51  0.07  0.07  1.0
  Cd  Cd2  1  0.54  0.71  0.71  1.0
  Se  Se3  1  0.17  0.17  0.17  1.0

Cd Cd Cd Se