data_Tl2InGaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2InGaF6
_chemical_formula_sum   'Tl2 In1 Ga1 F6'
_cell_volume   186.61
_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  0.8  0.8  0.8  1.0
  Tl  Tl1  1  0.27  0.27  0.27  1.0
  In  In2  1  0.54  0.54  0.54  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  F  F4  1  0.94  0.54  0.54  1.0
  F  F5  1  0.54  0.13  0.54  1.0
  F  F6  1  0.54  0.94  0.54  1.0
  F  F7  1  0.54  0.54  0.94  1.0
  F  F8  1  0.54  0.54  0.13  1.0
  F  F9  1  0.13  0.54  0.54  1.0

data_Tl2InGaF6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   15.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl2InGaF6
_chemical_formula_sum   'Tl6 In3 Ga3 F18'
_cell_volume   559.83
_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  0.2  1.0
  Tl  Tl1  3  0.0  0.0  0.73  1.0
  In  In2  3  0.0  0.0  0.46  1.0
  Ga  Ga3  3  0.0  0.0  0.0  1.0
  F  F4  9  0.07  0.53  1.0  1.0
  F  F5  9  0.2  0.4  0.26  1.0

Tl Tl In Ga F F F F F F
Tl Tl In Ga F F F F F F 0 7 o o o 0 8 o o + 0 5 o + o 0 6 o o o 0 9 + o o 0 4 o o o 0 3 + + + 1 9 o o o 1 4 - o o 1 5 o o o 1 6 o - o 1 7 o o - 1 8 o o o 1 3 + o o 1 3 o + o 1 3 o o + 2 5 o o o 2 9 o o o 2 8 o o o 2 7 o o o 2 6 o o o 2 4 o o o 3 9 o - o 3 9 o o - 3 6 - - o 3 6 o - - 3 4 - - o 3 4 - o - 3 7 - o - 3 7 o - - 3 8 - o o 3 8 o - o 3 5 - o o 3 5 o o - 4 9 + o o 5 6 o - o 7 8 o o + 
Tl2InGaF6 crystallizes in the trigonal R3m space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 7-coordinate geometry to one Ga(1), three equivalent F(1), and three equivalent F(2) atoms. The Tl(1)-Ga(1) bond length is 3.09 Å. All Tl(1)-F(1) bond lengths are 2.58 Å. All Tl(1)-F(2) bond lengths are 2.46 Å. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. All Tl(2)-F(1) bond lengths are 2.46 Å. All Tl(2)-F(2) bond lengths are 2.58 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a hexagonal planar geometry to three equivalent F(1) and three equivalent F(2) atoms. All In(1)-F(1) bond lengths are 2.57 Å. All In(1)-F(2) bond lengths are 2.57 Å. In the second In site, In(1) is bonded in a hexagonal planar geometry to three equivalent F(1) and three equivalent F(2) atoms. All In(1)-F(1) bond lengths are 2.57 Å. All In(1)-F(2) bond lengths are 2.57 Å. Ga(1) is bonded in a single-bond geometry to one Tl(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1), one Tl(2), one In(1), and one F(2) atom. The F(1)-F(2) bond length is 1.27 Å. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1), one Tl(2), one In(1), and one F(1) atom.