data_NbOs5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.57
_cell_angle_alpha   103.37
_cell_angle_beta   103.37
_cell_angle_gamma   30.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbOs5
_chemical_formula_sum   'Nb1 Os5'
_cell_volume   89.28
_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  0.43  0.0  0.36  1.0
  Os  Os1  1  0.43  0.0  0.82  1.0
  Os  Os2  1  0.22  0.0  0.15  1.0
  Os  Os3  1  0.61  0.0  0.87  1.0
  Os  Os4  1  0.28  0.0  0.23  1.0
  Os  Os5  1  0.84  0.0  0.03  1.0

data_NbOs5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   5.23
_cell_length_c   6.57
_cell_angle_alpha   103.37
_cell_angle_beta   90.0
_cell_angle_gamma   105.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbOs5
_chemical_formula_sum   'Nb1 Os5'
_cell_volume   89.28
_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  0.0  0.57  0.64  1.0
  Os  Os1  1  0.0  0.16  0.97  1.0
  Os  Os2  1  0.0  0.39  0.13  1.0
  Os  Os3  1  0.0  0.57  0.18  1.0
  Os  Os4  1  0.0  0.72  0.77  1.0
  Os  Os5  1  0.0  0.78  0.85  1.0

Nb Os Os Os Os Os
Nb Os Os Os Os Os 0 4 o o o 1 3 o o o 2 4 o o o 3 5 o o + 