data_AlCdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   7.12
_cell_angle_alpha   31.52
_cell_angle_beta   31.52
_cell_angle_gamma   31.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCdSe2
_chemical_formula_sum   'Al1 Cd1 Se2'
_cell_volume   87.46
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.14  1.0
  Se  Se2  1  0.0  0.0  0.96  1.0
  Se  Se3  1  0.0  0.0  0.32  1.0

data_AlCdSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.7
_cell_length_b   3.87
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   108.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCdSe2
_chemical_formula_sum   'Al2 Cd2 Se4'
_cell_volume   174.92
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Cd  Cd1  2  -0.0  0.0  0.86  1.0
  Se  Se2  2  -0.0  0.0  0.68  1.0
  Se  Se3  2  -0.0  0.0  0.04  1.0

Al Cd Se Se
Al Cd Se Se 0 2 o o - 0 1 o o o 1 3 o o o 