data_Nb5Se24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.8
_cell_length_b   9.8
_cell_length_c   9.8
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Se24
_chemical_formula_sum   'Nb5 Se24'
_cell_volume   725.26
_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
  Nb  Nb0  1  0.03  0.97  0.03  1.0
  Nb  Nb1  1  0.97  0.03  0.03  1.0
  Nb  Nb2  1  0.03  0.03  0.97  1.0
  Nb  Nb3  1  0.63  0.63  0.63  1.0
  Nb  Nb4  1  0.0  0.0  0.0  1.0
  Se  Se5  1  0.14  0.86  0.0  1.0
  Se  Se6  1  0.86  0.14  0.0  1.0
  Se  Se7  1  0.14  0.14  0.32  1.0
  Se  Se8  1  0.52  0.52  0.66  1.0
  Se  Se9  1  0.14  0.32  0.14  1.0
  Se  Se10  1  0.52  0.66  0.52  1.0
  Se  Se11  1  0.86  0.0  0.14  1.0
  Se  Se12  1  0.14  0.0  0.86  1.0
  Se  Se13  1  0.0  0.86  0.14  1.0
  Se  Se14  1  0.0  0.14  0.86  1.0
  Se  Se15  1  0.66  0.52  0.52  1.0
  Se  Se16  1  0.32  0.14  0.14  1.0
  Se  Se17  1  0.52  0.48  0.21  1.0
  Se  Se18  1  0.48  0.52  0.21  1.0
  Se  Se19  1  0.18  0.18  0.45  1.0
  Se  Se20  1  0.48  0.48  0.11  1.0
  Se  Se21  1  0.18  0.45  0.18  1.0
  Se  Se22  1  0.48  0.11  0.48  1.0
  Se  Se23  1  0.48  0.21  0.52  1.0
  Se  Se24  1  0.52  0.21  0.48  1.0
  Se  Se25  1  0.21  0.48  0.52  1.0
  Se  Se26  1  0.21  0.52  0.48  1.0
  Se  Se27  1  0.11  0.48  0.48  1.0
  Se  Se28  1  0.45  0.18  0.18  1.0

data_Nb5Se24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.01
_cell_length_b   16.01
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb5Se24
_chemical_formula_sum   'Nb15 Se72'
_cell_volume   2175.78
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.02  0.04  0.01  1.0
  Nb  Nb1  3  0.0  0.0  -0.0  1.0
  Nb  Nb2  3  0.0  0.0  0.63  1.0
  Se  Se3  18  0.0  0.14  0.0  1.0
  Se  Se4  18  0.07  0.19  0.4  1.0
  Se  Se5  9  0.09  0.54  0.02  1.0
  Se  Se6  9  0.09  0.05  0.56  1.0
  Se  Se7  9  0.12  0.06  0.2  1.0
  Se  Se8  9  0.18  0.09  0.27  1.0

Nb Nb Nb Nb Nb Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se