data_CoBiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBiMo2
_chemical_formula_sum   'Co1 Bi1 Mo2'
_cell_volume   66.34
_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
  Co  Co1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.61  0.61  0.61  1.0
  Mo  Mo2  1  0.82  0.82  0.82  1.0
  Mo  Mo3  1  0.21  0.21  0.21  1.0

data_CoBiMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoBiMo2
_chemical_formula_sum   'Co3 Bi3 Mo6'
_cell_volume   199.02
_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
  Co  Co0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.39  1.0
  Mo  Mo2  3  0.0  0.0  0.18  1.0
  Mo  Mo3  3  0.0  0.0  0.79  1.0

Co Bi Mo Mo
Co Bi Mo Mo 0 2 - - - 0 3 o o o 0 3 o o - 0 3 - o o 0 3 o - o 0 1 o - - 0 1 - o - 0 1 - - o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 + + o 2 3 + o + 2 3 o + + 
Mo2CoBi crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted linear geometry to three equivalent Mo(2), one Co(1), and four equivalent Bi(1) atoms. All Mo(1)-Mo(2) bond lengths are 2.71 Å. The Mo(1)-Co(1) bond length is 2.01 Å. There is one shorter (2.37 Å) and three longer (2.95 Å) Mo(1)-Bi(1) bond lengths. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to three equivalent Mo(1), four equivalent Co(1), and three equivalent Bi(1) atoms. There is one shorter (2.37 Å) and three longer (2.95 Å) Mo(2)-Co(1) bond lengths. All Mo(2)-Bi(1) bond lengths are 2.71 Å. Co(1) is bonded in a 2-coordinate geometry to one Mo(1), four equivalent Mo(2), and three equivalent Bi(1) atoms. All Co(1)-Bi(1) bond lengths are 2.71 Å. Bi(1) is bonded in a 10-coordinate geometry to three equivalent Mo(2), four equivalent Mo(1), and three equivalent Co(1) atoms.