data_TeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeSe3
_chemical_formula_sum   'Te1 Se3'
_cell_volume   97.47
_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  0.0  0.0  0.96  1.0
  Se  Se0  1  1.0  0.18  0.0  1.0
  Se  Se1  1  1.0  0.18  0.92  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TeSe3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.77
_cell_length_b   6.53
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TeSe3
_chemical_formula_sum   'Te2 Se6'
_cell_volume   194.93
_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
  Te  Te0  2  0.0  0.0  0.96  1.0
  Se  Se1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.18  0.0  0.0  1.0
  Se  Se3  2  0.18  0.0  0.92  1.0

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