data_CrMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoBr2
_chemical_formula_sum   'Cr1 Mo1 Br2'
_cell_volume   94.4
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.61  0.61  0.61  1.0
  Br  Br0  1  0.42  0.42  0.42  1.0
  Br  Br1  1  0.81  0.81  0.81  1.0

data_CrMoBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrMoBr2
_chemical_formula_sum   'Cr3 Mo3 Br6'
_cell_volume   283.19
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Mo  Mo1  3  0.0  0.0  0.39  1.0
  Br  Br2  3  0.0  0.0  0.19  1.0
  Br  Br3  3  0.0  0.0  0.58  1.0

Cr Mo Br Br
Cr Mo Br Br 0 3 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
MoCrBr2 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a distorted linear geometry to one Br(1) and one Br(2) atom. The Mo(1)-Br(1) bond length is 2.42 Å. The Mo(1)-Br(2) bond length is 2.42 Å. Cr(1) is bonded in a distorted single-bond geometry to one Br(2) and three equivalent Br(1) atoms. The Cr(1)-Br(2) bond length is 2.42 Å. All Cr(1)-Br(1) bond lengths are 3.15 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Mo(1) and three equivalent Cr(1) atoms to form distorted corner-sharing BrCr3Mo tetrahedra. In the second Br site, Br(2) is bonded in a linear geometry to one Mo(1) and one Cr(1) atom.