data_NaMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMo3
_chemical_formula_sum   'Na2 Mo6'
_cell_volume   130.95
_cell_formula_units_Z   2
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
  Na  Na6  1  0.54  0.54  0.54  1.0
  Na  Na7  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.27  0.0  0.54  1.0
  Mo  Mo1  1  0.81  0.0  0.54  1.0
  Mo  Mo2  1  0.54  0.27  0.0  1.0
  Mo  Mo3  1  0.54  0.81  0.0  1.0
  Mo  Mo4  1  0.0  0.54  0.81  1.0
  Mo  Mo5  1  0.0  0.54  0.27  1.0

data_NaMo3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   NaMo3
_chemical_formula_sum   'Na6 Mo18'
_cell_volume   392.85
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Na  Na1  3  0.0  0.0  0.54  1.0
  Mo  Mo2  9  0.0  0.73  0.27  1.0
  Mo  Mo3  9  0.03  0.24  0.78  1.0

Na Na Mo Mo Mo Mo Mo Mo
Na Na Mo Mo Mo Mo Mo Mo 0 2 o o o 0 2 o + o 0 7 o o o 0 7 + o o 0 6 o o o 0 6 + o o 0 4 o o o 0 4 o o + 0 3 o o o 0 3 o + o 0 5 o o o 0 5 o o + 1 5 - - o 1 5 o - o 1 3 - o - 1 3 - o o 1 4 - o o 1 4 o o o 1 6 o - - 1 6 o o - 1 7 o - o 1 7 o o o 1 2 o o - 1 2 o o o 2 7 o - o 2 6 o - o 2 3 - o o 2 3 o o o 2 5 o - o 2 5 o - + 2 4 o o + 3 5 o - + 3 4 o o + 3 7 + - o 3 7 + o o 3 6 + - o 4 6 o o - 4 6 + o - 4 5 o - o 4 5 o o o 4 7 + o o 5 6 + o - 5 7 + o o 6 7 o o o 6 7 o o + 
NaMo3 is beta Plutonium-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six Mo(1,1,1) and six equivalent Mo(2) atoms to form a mixture of edge and face-sharing NaMo12 cuboctahedra. There are three shorter (2.71 Å) and three longer (3.06 Å) Na(1)-Mo(1,1,1) bond lengths. There are three shorter (2.71 Å) and three longer (3.06 Å) Na(1)-Mo(2) bond lengths. In the second Na site, Na(2) is bonded to six Mo(1,1,1) and six equivalent Mo(2) atoms to form a mixture of distorted edge and face-sharing NaMo12 cuboctahedra. There are three shorter (2.71 Å) and three longer (3.06 Å) Na(2)-Mo(1,1,1) bond lengths. There are three shorter (2.53 Å) and three longer (2.90 Å) Na(2)-Mo(2) bond lengths. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one Mo(2) atom. The Mo(1)-Mo(2) bond length is 2.34 Å. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one Mo(1) atom. The Mo(2)-Mo(1) bond length is 2.34 Å. In the third Mo site, Mo(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one Mo(2) atom. The Mo(1)-Mo(2) bond length is 2.34 Å. In the fourth Mo site, Mo(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one Mo(2) atom.