data_NbBi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91
_cell_length_b   9.91
_cell_length_c   9.91
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBi4
_chemical_formula_sum   'Nb4 Bi16'
_cell_volume   748.87
_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  Nb16  1  0.84  0.84  0.84  1.0
  Nb  Nb17  1  0.12  0.88  0.88  1.0
  Nb  Nb18  1  0.88  0.12  0.88  1.0
  Nb  Nb19  1  0.88  0.88  0.12  1.0
  Bi  Bi0  1  0.69  0.69  0.69  1.0
  Bi  Bi1  1  0.97  0.03  0.03  1.0
  Bi  Bi2  1  0.03  0.97  0.03  1.0
  Bi  Bi3  1  0.03  0.03  0.97  1.0
  Bi  Bi4  1  0.0  0.0  0.76  1.0
  Bi  Bi5  1  0.0  0.0  0.68  1.0
  Bi  Bi6  1  0.0  0.76  0.0  1.0
  Bi  Bi7  1  0.0  0.68  0.0  1.0
  Bi  Bi8  1  0.76  0.0  0.0  1.0
  Bi  Bi9  1  0.68  0.0  0.0  1.0
  Bi  Bi10  1  0.72  0.0  0.86  1.0
  Bi  Bi11  1  0.0  0.72  0.86  1.0
  Bi  Bi12  1  0.0  0.86  0.72  1.0
  Bi  Bi13  1  0.72  0.86  0.0  1.0
  Bi  Bi14  1  0.86  0.72  0.0  1.0
  Bi  Bi15  1  0.86  0.0  0.72  1.0

data_NbBi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.18
_cell_length_b   16.18
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbBi4
_chemical_formula_sum   'Nb12 Bi48'
_cell_volume   2246.61
_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  9  0.16  0.08  0.96  1.0
  Nb  Nb1  3  0.0  0.0  0.84  1.0
  Bi  Bi2  18  0.0  0.14  0.86  1.0
  Bi  Bi3  9  0.02  0.04  0.01  1.0
  Bi  Bi4  9  0.08  0.16  0.92  1.0
  Bi  Bi5  9  0.11  0.21  0.89  1.0
  Bi  Bi6  3  0.0  0.0  0.69  1.0

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