data_Bi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   8.36
_cell_angle_alpha   105.43
_cell_angle_beta   105.43
_cell_angle_gamma   30.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2Sb
_chemical_formula_sum   'Bi4 Sb2'
_cell_volume   181.03
_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
  Bi  Bi0  1  0.72  0.0  0.01  1.0
  Bi  Bi1  1  0.86  0.0  0.69  1.0
  Bi  Bi2  1  0.77  0.0  0.38  1.0
  Bi  Bi3  1  0.4  0.0  0.23  1.0
  Sb  Sb4  1  0.32  0.0  0.93  1.0
  Sb  Sb5  1  0.18  0.0  0.57  1.0

data_Bi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   6.71
_cell_length_c   8.36
_cell_angle_alpha   105.43
_cell_angle_beta   90.0
_cell_angle_gamma   105.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2Sb
_chemical_formula_sum   'Bi4 Sb2'
_cell_volume   181.03
_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
  Bi  Bi0  1  0.0  0.14  0.31  1.0
  Bi  Bi1  1  0.0  0.23  0.62  1.0
  Bi  Bi2  1  0.0  0.28  0.99  1.0
  Bi  Bi3  1  0.0  0.6  0.77  1.0
  Sb  Sb4  1  0.0  0.68  0.07  1.0
  Sb  Sb5  1  0.0  0.82  0.43  1.0

Bi Bi Bi Bi Sb Sb
Bi Bi Bi Bi Sb Sb 0 3 o o o 0 4 o o - 0 1 o o - 0 2 o o o 1 2 o o o 1 5 + o o 2 3 o o o 2 5 + o o 3 4 o o - 4 5 o o o 
Bi2Sb crystallizes in the triclinic P1 space group. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 1-coordinate geometry to one Bi(2), one Bi(3), and one Sb(1) atom. The Bi(1)-Bi(2) bond length is 3.11 Å. The Bi(1)-Bi(3) bond length is 3.01 Å. The Bi(1)-Sb(1) bond length is 2.58 Å. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one Bi(1), one Bi(3), two equivalent Bi(2), one Sb(1), and one Sb(2) atom. The Bi(2)-Bi(3) bond length is 2.48 Å. Both Bi(2)-Bi(2) bond lengths are 3.48 Å. The Bi(2)-Sb(1) bond length is 3.18 Å. The Bi(2)-Sb(2) bond length is 2.56 Å. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one Bi(1), one Bi(2), one Bi(4), two equivalent Bi(3), and one Sb(2) atom. The Bi(3)-Bi(4) bond length is 2.45 Å. Both Bi(3)-Bi(3) bond lengths are 3.48 Å. The Bi(3)-Sb(2) bond length is 2.78 Å. In the fourth Bi site, Bi(4) is bonded in a distorted bent 120 degrees geometry to one Bi(3), one Sb(1), and one Sb(2) atom. The Bi(4)-Sb(1) bond length is 2.48 Å. The Bi(4)-Sb(2) bond length is 3.55 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to one Bi(1), one Bi(2), one Bi(4), and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 2.84 Å. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Bi(2), one Bi(3), one Bi(4), one Sb(1), and two equivalent Sb(2) atoms. Both Sb(2)-Sb(2) bond lengths are 3.48 Å.