data_NbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSe3
_chemical_formula_sum   'Nb2 Se6'
_cell_volume   204.24
_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
  Nb  Nb0  1  0.95  0.01  0.28  1.0
  Nb  Nb1  1  0.95  0.99  0.09  1.0
  Se  Se2  1  0.95  0.13  0.28  1.0
  Se  Se3  1  0.95  0.87  0.09  1.0
  Se  Se4  1  0.57  0.03  0.28  1.0
  Se  Se5  1  0.33  0.97  0.09  1.0
  Se  Se6  1  0.57  0.97  0.09  1.0
  Se  Se7  1  0.33  0.03  0.28  1.0

data_NbSe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.37
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   112.49
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbSe3
_chemical_formula_sum   'Nb2 Se6'
_cell_volume   204.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Nb  Nb0  2  0.09  0.5  0.01  1.0
  Se  Se1  2  0.09  0.12  0.03  1.0
  Se  Se2  2  0.09  0.5  0.13  1.0
  Se  Se3  2  0.09  0.88  0.03  1.0

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