data_CdAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   144.42
_cell_angle_beta   144.42
_cell_angle_gamma   51.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAgSe2
_chemical_formula_sum   'Cd1 Ag1 Se2'
_cell_volume   88.41
_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  Cd1  1  0.0  0.96  0.89  1.0
  Ag  Ag0  1  0.0  0.0  0.77  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.96  0.0  0.89  1.0

data_CdAgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   6.4
_cell_angle_alpha   107.79
_cell_angle_beta   107.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAgSe2
_chemical_formula_sum   'Cd1 Ag1 Se2'
_cell_volume   88.41
_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  0.07  0.96  0.07  1.0
  Ag  Ag1  1  0.23  0.0  0.23  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.11  0.0  0.07  1.0

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