data_TeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeSe3
_chemical_formula_sum   'Te1 Se3'
_cell_volume   93.48
_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
  Te  Te3  1  0.85  0.0  0.0  1.0
  Se  Se0  1  0.43  0.85  0.91  1.0
  Se  Se1  1  0.43  0.15  0.91  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TeSe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   112.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeSe3
_chemical_formula_sum   'Te1 Se3'
_cell_volume   93.48
_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
  Te  Te0  1  0.0  0.85  0.0  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.91  0.43  0.15  1.0
  Se  Se3  1  0.91  0.43  0.85  1.0

Te Se Se Se