data_Nb4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   7.92
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Os
_chemical_formula_sum   'Nb16 Os4'
_cell_volume   382.8
_cell_formula_units_Z   4
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  0.64  0.64  0.64  1.0
  Nb  Nb1  1  0.94  0.94  0.06  1.0
  Nb  Nb2  1  0.94  0.06  0.94  1.0
  Nb  Nb3  1  0.06  0.94  0.94  1.0
  Nb  Nb4  1  0.01  0.0  0.0  1.0
  Nb  Nb5  1  0.14  0.0  0.0  1.0
  Nb  Nb6  1  0.0  0.01  0.0  1.0
  Nb  Nb7  1  0.0  0.14  0.0  1.0
  Nb  Nb8  1  0.0  0.0  0.01  1.0
  Nb  Nb9  1  0.0  0.0  0.14  1.0
  Nb  Nb10  1  0.29  0.57  0.0  1.0
  Nb  Nb11  1  0.29  0.0  0.57  1.0
  Nb  Nb12  1  0.0  0.29  0.57  1.0
  Nb  Nb13  1  0.57  0.29  0.0  1.0
  Nb  Nb14  1  0.57  0.0  0.29  1.0
  Nb  Nb15  1  0.0  0.57  0.29  1.0
  Os  Os16  1  0.11  0.11  0.11  1.0
  Os  Os17  1  0.47  0.47  0.53  1.0
  Os  Os18  1  0.47  0.53  0.47  1.0
  Os  Os19  1  0.53  0.47  0.47  1.0

data_Nb4Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.94
_cell_length_b   12.94
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb4Os
_chemical_formula_sum   'Nb48 Os12'
_cell_volume   1148.4
_cell_formula_units_Z   12
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  18  0.0  0.29  0.29  1.0
  Nb  Nb1  9  0.01  0.0  0.0  1.0
  Nb  Nb2  9  0.09  0.04  0.98  1.0
  Nb  Nb3  9  0.09  0.05  0.05  1.0
  Nb  Nb4  3  0.0  0.0  0.64  1.0
  Os  Os5  9  0.05  0.02  0.49  1.0
  Os  Os6  3  0.0  0.0  0.11  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Os Os Os Os
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Os Os Os Os 0 19 o o o 0 18 o o o 0 17 o o o 1 9 + + o 2 7 + o + 3 5 o + + 4 8 o o o 4 6 o o o 4 16 o o o 5 13 o o o 5 14 o o o 6 8 o o o 6 16 o o o 7 10 o o o 7 15 o o o 8 16 o o o 9 11 o o o 9 12 o o o 10 12 o o - 10 14 o + o 11 15 o - o 11 13 o o + 12 14 - o o 13 15 + o o 17 18 o o o 17 19 o o o 18 19 o o o 