data_BaCo4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo4Mo
_chemical_formula_sum   'Ba1 Co4 Mo1'
_cell_volume   87.5
_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
  Ba  Ba0  1  0.76  0.76  0.76  1.0
  Co  Co1  1  0.64  0.64  0.41  1.0
  Co  Co2  1  0.64  0.41  0.64  1.0
  Co  Co3  1  0.41  0.64  0.64  1.0
  Co  Co4  1  0.41  0.41  0.41  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0

data_BaCo4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCo4Mo
_chemical_formula_sum   'Ba3 Co12 Mo3'
_cell_volume   262.5
_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
  Ba  Ba0  3  0.0  0.0  0.24  1.0
  Co  Co1  9  0.15  0.07  0.44  1.0
  Co  Co2  3  0.0  0.0  0.59  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Ba Co Co Co Co Mo
Ba Co Co Co Co Mo 0 5 + o + 0 5 o + + 0 5 + + o 0 5 + + + 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 1 o o o 0 1 o o + 0 4 o o + 0 4 o + o 0 4 + o o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 2 3 o o o 2 4 o o o 2 5 + o + 3 4 o o o 3 5 o + + 4 5 + o o 4 5 o + o 4 5 o o + 
BaMoCo4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 13-coordinate geometry to four equivalent Mo(1), three equivalent Co(2), and six equivalent Co(1) atoms. There is one shorter (2.91 Å) and three longer (3.10 Å) Ba(1)-Mo(1) bond lengths. All Ba(1)-Co(2) bond lengths are 2.88 Å. There are three shorter (2.54 Å) and three longer (2.76 Å) Ba(1)-Co(1) bond lengths. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Ba(1), three equivalent Co(1), and three equivalent Co(2) atoms. All Mo(1)-Co(1) bond lengths are 2.58 Å. All Mo(1)-Co(2) bond lengths are 3.03 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Mo(1), one Co(2), and two equivalent Co(1) atoms. The Co(1)-Co(2) bond length is 1.92 Å. Both Co(1)-Co(1) bond lengths are 1.11 Å. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Ba(1), three equivalent Mo(1), and three equivalent Co(1) atoms.