data_Cd2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2TeSe
_chemical_formula_sum   'Cd2 Te1 Se1'
_cell_volume   132.31
_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  0.59  1.0
  Cd  Cd1  1  1.0  0.62  0.11  1.0
  Te  Te2  1  1.0  0.62  0.64  1.0
  Se  Se3  1  0.0  0.0  0.91  1.0

data_Cd2TeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   7.86
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2TeSe
_chemical_formula_sum   'Cd4 Te2 Se2'
_cell_volume   264.62
_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  0.0  0.0  0.59  1.0
  Cd  Cd1  2  0.12  0.5  0.11  1.0
  Te  Te2  2  0.12  0.5  0.64  1.0
  Se  Se3  2  0.0  0.0  0.91  1.0

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