data_CeTl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeTl2Mo
_chemical_formula_sum   'Ce1 Tl2 Mo1'
_cell_volume   95.22
_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
  Ce  Ce0  1  0.62  0.62  0.62  1.0
  Tl  Tl2  1  0.81  0.81  0.81  1.0
  Tl  Tl3  1  0.44  0.44  0.44  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_CeTl2Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CeTl2Mo
_chemical_formula_sum   'Ce3 Tl6 Mo3'
_cell_volume   285.66
_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
  Ce  Ce0  3  0.0  0.0  0.38  1.0
  Tl  Tl1  3  0.0  0.0  0.19  1.0
  Tl  Tl2  3  0.0  0.0  0.56  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Ce Tl Tl Mo
CeMoTl2 crystallizes in the trigonal R3m space group. Ce(1) is bonded in a 5-coordinate geometry to three equivalent Mo(1), one Tl(1), and one Tl(2) atom. All Ce(1)-Mo(1) bond lengths are 3.01 Å. The Ce(1)-Tl(1) bond length is 2.36 Å. The Ce(1)-Tl(2) bond length is 2.36 Å. Mo(1) is bonded in a 7-coordinate geometry to three equivalent Ce(1), one Tl(1), and three equivalent Tl(2) atoms. The Mo(1)-Tl(1) bond length is 2.36 Å. All Mo(1)-Tl(2) bond lengths are 3.23 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a linear geometry to one Ce(1) and one Mo(1) atom. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Ce(1) and three equivalent Mo(1) atoms.