data_CaTl2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   146.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2O4
_chemical_formula_sum   'Ca2 Tl4 O8'
_cell_volume   202.03
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.69  0.4  0.99  1.0
  Ca  Ca1  1  0.69  0.6  0.66  1.0
  Tl  Tl2  1  0.69  0.49  0.77  1.0
  Tl  Tl3  1  0.69  0.51  0.88  1.0
  Tl  Tl4  1  0.69  0.51  0.09  1.0
  Tl  Tl5  1  0.69  0.49  0.56  1.0
  O  O6  1  0.69  0.41  0.99  1.0
  O  O7  1  0.69  0.59  0.66  1.0
  O  O8  1  0.0  0.0  0.0  1.0
  O  O9  1  0.0  0.0  0.33  1.0
  O  O10  1  0.69  0.54  0.58  1.0
  O  O11  1  0.69  0.46  0.08  1.0
  O  O12  1  0.69  0.54  0.4  1.0
  O  O13  1  0.69  0.46  0.25  1.0

data_CaTl2O4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.86
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2O4
_chemical_formula_sum   'Ca2 Tl4 O8'
_cell_volume   202.03
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.4  0.09  0.66  1.0
  Ca  Ca1  1  0.6  0.3  0.99  1.0
  Tl  Tl2  1  0.49  0.18  0.09  1.0
  Tl  Tl3  1  0.49  0.18  0.88  1.0
  Tl  Tl4  1  0.51  0.2  0.56  1.0
  Tl  Tl5  1  0.51  0.2  0.77  1.0
  O  O6  1  0.0  0.0  0.0  1.0
  O  O7  1  0.0  0.0  0.33  1.0
  O  O8  1  0.41  0.1  0.66  1.0
  O  O9  1  0.46  0.16  0.4  1.0
  O  O10  1  0.46  0.16  0.58  1.0
  O  O11  1  0.54  0.23  0.08  1.0
  O  O12  1  0.54  0.23  0.25  1.0
  O  O13  1  0.59  0.28  0.99  1.0

Ca Ca Tl Tl Tl Tl O O O O O O O O
Ca Ca Tl Tl Tl Tl O O O O O O O O 0 6 o o o 0 3 o o o 0 8 + + + 0 8 o o + 1 7 o o o 1 2 o o o 2 7 o o o 2 3 o o o 3 6 o o o 3 8 + + + 4 11 o o o 4 8 + + o 4 8 o o o 4 13 o o o 5 10 o o o 5 12 o o o 6 8 + + + 6 8 o o + 8 11 - - o 8 11 o o o 9 13 - - o 9 12 - - o 10 12 o o o 11 13 o o o 12 13 o o o 
CaTl2O4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaTl2O4 cluster, one CaTlO cluster, and one TlO3 cluster. In the CaTl2O4 cluster, Ca(1) is bonded in a single-bond geometry to one O(1) atom. The Ca(1)-O(1) bond length is 0.10 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(2) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. The Tl(2)-O(1) bond length is 1.25 Å. The Tl(2)-O(3) bond length is 2.09 Å. In the second Tl site, Tl(3) is bonded in a single-bond geometry to one O(3), one O(6), and one O(8) atom. The Tl(3)-O(3) bond length is 1.96 Å. The Tl(3)-O(6) bond length is 0.33 Å. The Tl(3)-O(8) bond length is 1.70 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ca(1) and one Tl(2) atom. In the second O site, O(3) is bonded in a 2-coordinate geometry to one Tl(2) and one Tl(3) atom. In the third O site, O(6) is bonded in a single-bond geometry to one Tl(3) atom. In the fourth O site, O(8) is bonded in a single-bond geometry to one Tl(3) atom. In the CaTlO cluster, Ca(2) is bonded in a single-bond geometry to one O(2) atom. The Ca(2)-O(2) bond length is 0.10 Å. Tl(1) is bonded in a single-bond geometry to one O(2) atom. The Tl(1)-O(2) bond length is 1.25 Å. O(2) is bonded in a single-bond geometry to one Ca(2) and one Tl(1) atom. In the TlO3 cluster, Tl(4) is bonded in a single-bond geometry to one O(5) and one O(7) atom. The Tl(4)-O(5) bond length is 0.33 Å. The Tl(4)-O(7) bond length is 1.70 Å. There are three inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one O(7) atom. The O(4)-O(7) bond length is 1.76 Å. In the second O site, O(5) is bonded in a single-bond geometry to one Tl(4) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to one Tl(4) and one O(4) atom.