data_TeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   114.0
_cell_angle_beta   114.0
_cell_angle_gamma   100.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeSe2
_chemical_formula_sum   'Te2 Se4'
_cell_volume   158.23
_cell_formula_units_Z   2
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
  Te  Te4  1  0.0  0.0  0.68  1.0
  Te  Te5  1  0.0  0.0  0.89  1.0
  Se  Se0  1  0.85  0.38  0.0  1.0
  Se  Se1  1  0.38  0.85  0.79  1.0
  Se  Se2  1  0.08  0.85  0.0  1.0
  Se  Se3  1  0.15  0.38  0.79  1.0

data_TeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   100.75
_cell_angle_beta   114.0
_cell_angle_gamma   114.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeSe2
_chemical_formula_sum   'Te2 Se4'
_cell_volume   158.23
_cell_formula_units_Z   2
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
  Te  Te0  1  0.68  0.0  0.0  1.0
  Te  Te1  1  0.89  0.0  0.0  1.0
  Se  Se2  1  0.0  0.08  0.85  1.0
  Se  Se3  1  0.0  0.85  0.38  1.0
  Se  Se4  1  0.79  0.15  0.38  1.0
  Se  Se5  1  0.79  0.38  0.85  1.0

Te Te Se Se Se Se
Te Te Se Se Se Se 0 1 o o o 0 2 - o + 0 3 o - o 0 5 o o o 1 4 o - + 1 2 - o + 1 3 o - o 2 3 o - - 2 5 + o - 2 4 + o o 3 5 o o o 3 4 o o + 