data_Cd2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   4.35
_cell_length_c   4.35
_cell_angle_alpha   85.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2TeSe
_chemical_formula_sum   'Cd2 Te1 Se1'
_cell_volume   107.69
_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  0.0  0.08  1.0
  Cd  Cd1  1  0.86  0.0  0.24  1.0
  Te  Te3  1  0.86  0.0  0.29  1.0
  Se  Se2  1  0.0  0.0  0.37  1.0

data_Cd2TeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2TeSe
_chemical_formula_sum   'Cd2 Te1 Se1'
_cell_volume   107.69
_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  0.76  0.14  1.0
  Cd  Cd1  1  0.0  0.92  0.0  1.0
  Te  Te2  1  0.0  0.71  0.14  1.0
  Se  Se3  1  0.0  0.63  0.0  1.0

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