data_Mo2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2SeBr
_chemical_formula_sum   'Mo2 Se1 Br1'
_cell_volume   64.55
_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
  Mo  Mo1  1  0.78  0.78  0.78  1.0
  Mo  Mo2  1  0.59  0.59  0.59  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.18  0.18  0.18  1.0

data_Mo2SeBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mo2SeBr
_chemical_formula_sum   'Mo6 Se3 Br3'
_cell_volume   193.64
_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
  Mo  Mo0  3  0.0  0.0  0.22  1.0
  Mo  Mo1  3  0.0  0.0  0.41  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.82  1.0

Mo Mo Se Br
Mo2SeBr crystallizes in the trigonal R3m 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), one Se(1), and three equivalent Br(1) atoms. The Mo(1)-Mo(2) bond length is 2.03 Å. The Mo(1)-Se(1) bond length is 2.47 Å. All Mo(1)-Br(1) bond lengths are 2.73 Å. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to one Mo(1), three equivalent Se(1), and three equivalent Br(1) atoms. All Mo(2)-Se(1) bond lengths are 2.73 Å. All Mo(2)-Br(1) bond lengths are 2.73 Å. Se(1) is bonded in a 1-coordinate geometry to one Mo(1), three equivalent Mo(2), and one Br(1) atom. The Se(1)-Br(1) bond length is 2.03 Å. Br(1) is bonded in a 7-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), and one Se(1) atom.