data_Tl3MoO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3MoO
_chemical_formula_sum   'Tl3 Mo1 O1'
_cell_volume   130.57
_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
  Tl  Tl0  1  0.0  0.54  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.54  1.0
  Tl  Tl2  1  0.54  0.0  0.0  1.0
  Mo  Mo3  1  0.54  0.54  0.54  1.0
  O  O4  1  0.0  0.0  0.0  1.0

data_Tl3MoO
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl3MoO
_chemical_formula_sum   'Tl9 Mo3 O3'
_cell_volume   391.7
_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
  Tl  Tl0  9  0.02  0.51  0.51  1.0
  Mo  Mo1  3  0.0  0.0  0.54  1.0
  O  O2  3  0.0  0.0  0.0  1.0

Tl Tl Tl Mo O
Tl Tl Tl Mo O 0 4 o o o 0 4 o + o 0 3 o o o 0 3 o o - 0 3 - o o 0 3 - o - 1 4 o o o 1 4 o o + 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 o - - 3 4 + + + 
MoTl3O is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 9-coordinate geometry to nine equivalent Tl(1) atoms. There are three shorter (3.32 Å) and six longer (3.60 Å) Mo(1)-Tl(1) bond lengths. Tl(1) is bonded in a distorted linear geometry to three equivalent Mo(1) and two equivalent O(1) atoms. There is one shorter (2.35 Å) and one longer (2.72 Å) Tl(1)-O(1) bond length. O(1) is bonded to six equivalent Tl(1) atoms to form corner-sharing OTl6 octahedra. The corner-sharing octahedra are not tilted.