data_Nb13Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22
_cell_length_b   9.22
_cell_length_c   9.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb13Os
_chemical_formula_sum   'Nb26 Os2'
_cell_volume   554.53
_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  0.98  0.92  0.52  1.0
  Nb  Nb1  1  0.06  0.92  0.52  1.0
  Nb  Nb2  1  0.98  0.13  0.52  1.0
  Nb  Nb3  1  0.06  0.13  0.52  1.0
  Nb  Nb4  1  0.52  0.06  0.13  1.0
  Nb  Nb5  1  0.52  0.98  0.13  1.0
  Nb  Nb6  1  0.52  0.06  0.92  1.0
  Nb  Nb7  1  0.52  0.98  0.92  1.0
  Nb  Nb8  1  0.13  0.52  0.98  1.0
  Nb  Nb9  1  0.13  0.52  0.06  1.0
  Nb  Nb10  1  0.92  0.52  0.98  1.0
  Nb  Nb11  1  0.92  0.52  0.06  1.0
  Nb  Nb12  1  0.52  0.65  0.98  1.0
  Nb  Nb13  1  0.52  0.65  0.06  1.0
  Nb  Nb14  1  0.52  0.39  0.98  1.0
  Nb  Nb15  1  0.52  0.39  0.06  1.0
  Nb  Nb16  1  0.65  0.98  0.52  1.0
  Nb  Nb17  1  0.65  0.06  0.52  1.0
  Nb  Nb18  1  0.39  0.98  0.52  1.0
  Nb  Nb19  1  0.39  0.06  0.52  1.0
  Nb  Nb20  1  0.98  0.52  0.65  1.0
  Nb  Nb21  1  0.06  0.52  0.65  1.0
  Nb  Nb22  1  0.98  0.52  0.39  1.0
  Nb  Nb23  1  0.06  0.52  0.39  1.0
  Nb  Nb24  1  0.52  0.52  0.52  1.0
  Nb  Nb25  1  0.0  0.0  0.0  1.0
  Os  Os26  1  0.78  0.78  0.78  1.0
  Os  Os27  1  0.26  0.26  0.26  1.0

data_Nb13Os
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.22
_cell_length_b   9.22
_cell_length_c   22.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Nb13Os
_chemical_formula_sum   'Nb78 Os6'
_cell_volume   1663.6
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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  0.45  0.92  1.0
  Nb  Nb1  9  0.02  0.44  0.46  1.0
  Nb  Nb2  9  0.05  0.49  0.43  1.0
  Nb  Nb3  9  0.07  0.47  0.95  1.0
  Nb  Nb4  9  0.11  0.75  0.84  1.0
  Nb  Nb5  9  0.11  0.76  0.37  1.0
  Nb  Nb6  9  0.14  0.74  0.34  1.0
  Nb  Nb7  9  0.16  0.78  0.86  1.0
  Nb  Nb8  3  0.0  0.0  0.0  1.0
  Nb  Nb9  3  0.0  0.0  0.48  1.0
  Os  Os10  3  0.0  0.0  0.22  1.0
  Os  Os11  3  0.0  0.0  0.74  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Os Os