data_BiMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.99
_cell_angle_alpha   98.05
_cell_angle_beta   98.05
_cell_angle_gamma   41.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMo2Br
_chemical_formula_sum   'Bi1 Mo2 Br1'
_cell_volume   100.42
_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
  Bi  Bi0  1  0.95  0.0  0.06  1.0
  Mo  Mo2  1  0.68  0.0  0.41  1.0
  Mo  Mo3  1  0.59  0.0  0.76  1.0
  Br  Br1  1  0.08  0.0  0.05  1.0

data_BiMo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.69
_cell_length_c   6.99
_cell_angle_alpha   98.05
_cell_angle_beta   90.0
_cell_angle_gamma   110.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMo2Br
_chemical_formula_sum   'Bi1 Mo2 Br1'
_cell_volume   100.42
_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
  Bi  Bi0  1  0.0  0.05  0.94  1.0
  Mo  Mo1  1  0.0  0.32  0.59  1.0
  Mo  Mo2  1  0.0  0.41  0.24  1.0
  Br  Br3  1  0.0  0.92  0.95  1.0

Bi Mo Mo Br
Bi Mo Mo Br 0 3 + o o 0 1 o o o 0 2 o o - 1 2 o o o 1 1 + - o 1 3 + o o 2 3 + o + 
Mo2BiBr crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), one Bi(1), and one Br(1) atom. The Mo(1)-Mo(2) bond length is 2.56 Å. Both Mo(1)-Mo(1) bond lengths are 3.31 Å. The Mo(1)-Bi(1) bond length is 2.90 Å. The Mo(1)-Br(1) bond length is 3.49 Å. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to one Mo(1), one Bi(1), and one Br(1) atom. The Mo(2)-Bi(1) bond length is 2.49 Å. The Mo(2)-Br(1) bond length is 3.36 Å. Bi(1) is bonded in a single-bond geometry to one Mo(1), one Mo(2), and one Br(1) atom. The Bi(1)-Br(1) bond length is 0.61 Å. Br(1) is bonded in a single-bond geometry to one Mo(1), one Mo(2), and one Bi(1) atom.