The crystal structure described by CaTl4C2(O3F)2(Tl)2 crystallizes in the triclinic P1 space group. The structure consists of two 7440-28-0 atoms inside a CaTl4C2(O3F)2 framework. In the CaTl4C2(O3F)2 framework, Ca(1) is bonded in a square pyramidal geometry to one O(2), one O(4), one O(6), one F(1), and one F(2) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one O(3) atom. In the second Tl site, Tl(3) is bonded in a 2-coordinate geometry to one O(5) and one F(2) atom. In the third Tl site, Tl(5) is bonded in a single-bond geometry to one O(1) atom. In the fourth Tl site, Tl(6) is bonded in a 3-coordinate geometry to one O(1), one O(6), and one F(2) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Tl(5), one Tl(6), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Tl(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Tl(3) and one C(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ca(1), one Tl(6), and one C(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ca(1), one Tl(3), and one Tl(6) atom. is represented by the CIF file [CIF]
data_CaTl6C2(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.297
_cell_length_b   8.010
_cell_length_c   8.227
_cell_angle_alpha   129.509
_cell_angle_beta   105.675
_cell_angle_gamma   77.289
_symmetry_Int_Tables_number   1
_cell_volume   356.447
_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
  Ca  Ca0  1  0.881  0.871  0.625  1.0
  Tl  Tl1  1  0.373  0.607  0.386  1.0
  Tl  Tl2  1  0.457  0.036  0.873  1.0
  Tl  Tl3  1  0.700  0.354  0.565  1.0
  Tl  Tl4  1  0.180  0.040  0.280  1.0
  Tl  Tl5  1  0.115  0.394  0.919  1.0
  Tl  Tl6  1  0.705  0.720  0.096  1.0
  C  C7  1  0.259  0.634  0.778  1.0
  C  C8  1  0.814  0.315  0.149  1.0
  O  O9  1  0.344  0.637  0.942  1.0
  O  O10  1  0.140  0.797  0.811  1.0
  O  O11  1  0.294  0.474  0.588  1.0
  O  O12  1  0.820  0.221  0.950  1.0
  O  O13  1  0.795  0.196  0.200  1.0
  O  O14  1  0.820  0.524  0.291  1.0
  F  F15  1  0.084  0.947  0.527  1.0
  F  F16  1  0.627  0.974  0.469  1.0
[/CIF]
.
The crystal structure described by CaTl4C2(O3F)2(Tl)2 crystallizes in the triclinic P1 space group. The structure consists of two 7440-28-0 atoms inside a CaTl4C2(O3F)2 framework. In the CaTl4C2(O3F)2 framework, Ca(1) is bonded in a square pyramidal geometry to one O(2), one O(4), one O(6), one F(1), and one F(2) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one O(3) atom. In the second Tl site, Tl(3) is bonded in a 2-coordinate geometry to one O(5) and one F(2) atom. In the third Tl site, Tl(5) is bonded in a single-bond geometry to one O(1) atom. In the fourth Tl site, Tl(6) is bonded in a 3-coordinate geometry to one O(1), one O(6), and one F(2) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Tl(5), one Tl(6), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Tl(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Tl(3) and one C(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ca(1), one Tl(6), and one C(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ca(1), one Tl(3), and one Tl(6) atom. is represented by the CIF file [CIF]
data_CaTl6C2(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.297
_cell_length_b   8.010
_cell_length_c   8.227
_cell_angle_alpha   129.509
_cell_angle_beta   105.675
_cell_angle_gamma   77.289
_symmetry_Int_Tables_number   1
_cell_volume   356.447
_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
  Ca  Ca0  1  0.881  0.871  0.625  1.0
  Tl  Tl1  1  0.373  0.607  0.386  1.0
  Tl  Tl2  1  0.457  0.036  0.873  1.0
  Tl  Tl3  1  0.700  0.354  0.565  1.0
  Tl  Tl4  1  0.180  0.040  0.280  1.0
  Tl  Tl5  1  0.115  0.394  0.919  1.0
  Tl  Tl6  1  0.705  0.720  0.096  1.0
  C  C7  1  0.259  0.634  0.778  1.0
  C  C8  1  0.814  0.315  0.149  1.0
  O  O9  1  0.344  0.637  0.942  1.0
  O  O10  1  0.140  0.797  0.811  1.0
  O  O11  1  0.294  0.474  0.588  1.0
  O  O12  1  0.820  0.221  0.950  1.0
  O  O13  1  0.795  0.196  0.200  1.0
  O  O14  1  0.820  0.524  0.291  1.0
  F  F15  1  0.084  0.947  0.527  1.0
  F  F16  1  0.627  0.974  0.469  1.0
[/CIF]
.