data_NbBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   133.84
_cell_angle_beta   133.84
_cell_angle_gamma   67.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBi3
_chemical_formula_sum   'Nb1 Bi3'
_cell_volume   125.53
_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  Nb3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.45  0.0  0.61  1.0
  Bi  Bi1  1  0.0  0.0  0.21  1.0
  Bi  Bi2  1  0.0  0.45  0.61  1.0

data_NbBi3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   123.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbBi3
_chemical_formula_sum   'Nb2 Bi6'
_cell_volume   251.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Bi  Bi1  4  0.12  0.27  0.85  1.0
  Bi  Bi2  2  0.29  0.5  0.79  1.0

Nb Bi Bi Bi
Nb Bi Bi Bi 0 2 o o o 0 1 - o - 0 3 o - - 1 2 o o o 2 3 o o o 