data_NbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSe
_chemical_formula_sum   'Nb2 Se2'
_cell_volume   74.02
_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  0.72  0.0  0.06  1.0
  Nb  Nb1  1  0.0  0.72  0.23  1.0
  Se  Se2  1  0.72  0.0  0.17  1.0
  Se  Se3  1  0.0  0.72  0.11  1.0

data_NbSe
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   NbSe
_chemical_formula_sum   'Nb4 Se4'
_cell_volume   148.03
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Nb  Nb0  4  0.14  0.0  0.09  1.0
  Se  Se1  4  0.14  0.0  0.97  1.0

Nb Nb Se Se
Nb Nb Se Se 0 2 o o o 1 3 o o o 