data_Cs3NbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3NbMo
_chemical_formula_sum   'Cs3 Nb1 Mo1'
_cell_volume   233.96
_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
  Cs  Cs0  1  0.0  0.08  0.0  1.0
  Cs  Cs1  1  0.0  0.0  0.08  1.0
  Cs  Cs2  1  0.08  0.0  0.0  1.0
  Nb  Nb4  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.08  0.08  0.08  1.0

data_Cs3NbMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.71
_cell_length_b   8.71
_cell_length_c   10.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs3NbMo
_chemical_formula_sum   'Cs9 Nb3 Mo3'
_cell_volume   701.88
_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
  Cs  Cs0  9  0.05  0.03  0.03  1.0
  Nb  Nb1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  3  0.0  0.0  0.08  1.0

Cs Cs Cs Nb Mo
Cs Cs Cs Nb Mo 0 3 o o o 0 4 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 
Cs3NbMo is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Cs3NbMo clusters. Cs(1) is bonded in an L-shaped geometry to one Nb(1) and one Mo(1) atom. The Cs(1)-Nb(1) bond length is 0.50 Å. The Cs(1)-Mo(1) bond length is 0.71 Å. Nb(1) is bonded in a distorted T-shaped geometry to three equivalent Cs(1) atoms. Mo(1) is bonded in a 3-coordinate geometry to three equivalent Cs(1) atoms.