data_CdAuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   134.92
_cell_angle_beta   134.92
_cell_angle_gamma   65.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAuSe
_chemical_formula_sum   'Cd1 Au1 Se1'
_cell_volume   63.9
_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  0.0  0.82  1.0
  Au  Au0  1  0.0  0.0  0.46  1.0
  Se  Se2  1  0.0  0.0  0.72  1.0

data_CdAuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   122.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdAuSe
_chemical_formula_sum   'Cd2 Au2 Se2'
_cell_volume   127.8
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.18  0.0  0.18  1.0
  Au  Au1  2  0.04  0.5  0.54  1.0
  Se  Se2  2  0.28  0.0  0.28  1.0

Cd Au Se