data_TlCu2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Mo
_chemical_formula_sum   'Tl1 Cu2 Mo1'
_cell_volume   63.27
_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  Tl3  1  0.16  0.16  0.16  1.0
  Cu  Cu0  1  0.58  0.58  0.58  1.0
  Cu  Cu1  1  0.74  0.74  0.74  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_TlCu2Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlCu2Mo
_chemical_formula_sum   'Tl3 Cu6 Mo3'
_cell_volume   189.81
_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  3  0.0  0.0  0.84  1.0
  Cu  Cu1  3  0.0  0.0  0.26  1.0
  Cu  Cu2  3  0.0  0.0  0.42  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Tl Cu Cu Mo
Tl Cu Cu Mo 0 3 o o o 1 2 o o o 
MoCu2Tl crystallizes in the trigonal R3m space group. Mo(1) is bonded in a single-bond geometry to three equivalent Cu(1), four equivalent Cu(2), and one Tl(1) atom. All Mo(1)-Cu(1) bond lengths are 2.75 Å. There are three shorter (2.72 Å) and one longer (2.80 Å) Mo(1)-Cu(2) bond length. The Mo(1)-Tl(1) bond length is 1.78 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to three equivalent Mo(1), one Cu(2), and three equivalent Tl(1) atoms. The Cu(1)-Cu(2) bond length is 1.78 Å. All Cu(1)-Tl(1) bond lengths are 2.75 Å. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to four equivalent Mo(1), one Cu(1), and three equivalent Tl(1) atoms. All Cu(2)-Tl(1) bond lengths are 2.75 Å. Tl(1) is bonded in a distorted single-bond geometry to one Mo(1), three equivalent Cu(1), and three equivalent Cu(2) atoms.