data_BiMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMo2Br
_chemical_formula_sum   'Bi1 Mo2 Br1'
_cell_volume   82.53
_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
  Bi  Bi0  1  0.18  0.18  0.18  1.0
  Mo  Mo2  1  0.73  0.73  0.73  1.0
  Mo  Mo3  1  0.46  0.46  0.46  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BiMo2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BiMo2Br
_chemical_formula_sum   'Bi3 Mo6 Br3'
_cell_volume   247.58
_cell_formula_units_Z   3
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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Bi  Bi0  3  0.0  0.0  0.82  1.0
  Mo  Mo1  3  0.0  0.0  0.27  1.0
  Mo  Mo2  3  0.0  0.0  0.54  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Bi Mo Mo Br
Mo2BiBr crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 11-coordinate geometry to four equivalent Mo(2), three equivalent Bi(1), and four equivalent Br(1) atoms. There are three shorter (2.91 Å) and one longer (3.26 Å) Mo(1)-Mo(2) bond length. All Mo(1)-Bi(1) bond lengths are 3.18 Å. There are three shorter (2.91 Å) and one longer (3.26 Å) Mo(1)-Br(1) bond length. In the second Mo site, Mo(2) is bonded in a 11-coordinate geometry to four equivalent Mo(1), four equivalent Bi(1), and three equivalent Br(1) atoms. There are three shorter (2.91 Å) and one longer (3.26 Å) Mo(2)-Bi(1) bond length. All Mo(2)-Br(1) bond lengths are 3.18 Å. Bi(1) is bonded in a single-bond geometry to three equivalent Mo(1), four equivalent Mo(2), and one Br(1) atom. The Bi(1)-Br(1) bond length is 2.19 Å. Br(1) is bonded in a distorted single-bond geometry to three equivalent Mo(2), four equivalent Mo(1), and one Bi(1) atom.