data_TeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   8.6
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeSe3
_chemical_formula_sum   'Te2 Se6'
_cell_volume   237.23
_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  Te6  1  0.96  0.0  0.58  1.0
  Te  Te7  1  0.0  0.3  0.44  1.0
  Se  Se0  1  0.0  0.0  0.82  1.0
  Se  Se1  1  0.96  0.3  0.2  1.0
  Se  Se2  1  0.96  0.21  0.75  1.0
  Se  Se3  1  0.96  0.4  0.75  1.0
  Se  Se4  1  0.0  0.51  0.27  1.0
  Se  Se5  1  0.0  0.1  0.27  1.0

data_TeSe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   7.03
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeSe3
_chemical_formula_sum   'Te2 Se6'
_cell_volume   237.23
_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  0.0  0.56  0.7  1.0
  Te  Te1  1  0.04  0.42  0.0  1.0
  Se  Se2  1  0.0  0.18  0.0  1.0
  Se  Se3  1  0.0  0.73  0.49  1.0
  Se  Se4  1  0.0  0.73  0.9  1.0
  Se  Se5  1  0.04  0.25  0.6  1.0
  Se  Se6  1  0.04  0.25  0.79  1.0
  Se  Se7  1  0.04  0.8  0.7  1.0

Te Te Se Se Se Se Se Se
Te Te Se Se Se Se Se Se 0 2 + o o 1 3 - o o 1 6 o o o 1 7 o o o 2 4 - o o 3 7 + o o 3 6 + o o 4 5 o o o 