data_Cs2TmTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2TmTl
_chemical_formula_sum   'Cs2 Tm1 Tl1'
_cell_volume   194.24
_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  0.89  0.89  0.89  1.0
  Cs  Cs1  1  0.3  0.3  0.3  1.0
  Tm  Tm3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.6  0.6  0.6  1.0

data_Cs2TmTl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   15.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2TmTl
_chemical_formula_sum   'Cs6 Tm3 Tl3'
_cell_volume   582.71
_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  3  0.0  0.0  0.11  1.0
  Cs  Cs1  3  0.0  0.0  0.7  1.0
  Tm  Tm2  3  0.0  0.0  0.0  1.0
  Tl  Tl3  3  0.0  0.0  0.4  1.0

Cs Cs Tm Tl
Cs2TmTl crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a single-bond geometry to one Tm(1) and three equivalent Tl(1) atoms. The Cs(1)-Tm(1) bond length is 1.67 Å. All Cs(1)-Tl(1) bond lengths are 3.79 Å. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to four equivalent Tm(1) and three equivalent Tl(1) atoms. There are three shorter (3.79 Å) and one longer (4.75 Å) Cs(2)-Tm(1) bond length. All Cs(2)-Tl(1) bond lengths are 3.79 Å. Tm(1) is bonded in a single-bond geometry to one Cs(1), four equivalent Cs(2), and three equivalent Tl(1) atoms. All Tm(1)-Tl(1) bond lengths are 3.92 Å. Tl(1) is bonded in a 9-coordinate geometry to three equivalent Cs(1), three equivalent Cs(2), and three equivalent Tm(1) atoms.