data_CdTeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   141.35
_cell_angle_beta   139.54
_cell_angle_gamma   57.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTeSe
_chemical_formula_sum   'Cd1 Te1 Se1'
_cell_volume   81.08
_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  0.13  1.0
  Te  Te2  1  0.0  0.0  0.58  1.0
  Se  Se1  1  0.0  0.0  0.89  1.0

data_CdTeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   4.06
_cell_length_c   5.86
_cell_angle_alpha   110.23
_cell_angle_beta   109.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTeSe
_chemical_formula_sum   'Cd1 Te1 Se1'
_cell_volume   81.08
_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  0.13  0.13  1.0
  Te  Te1  1  0.0  0.58  0.58  1.0
  Se  Se2  1  0.0  0.89  0.89  1.0

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