The crystal structure described by Ca4ThF12 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one F(3), one F(7), three equivalent F(1), and three equivalent F(12) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to one F(1), one F(6), three equivalent F(3), and three equivalent F(4) atoms. In the third Ca site, Ca(3) is bonded in a body-centered cubic geometry to one F(4), one F(8), three equivalent F(2), and three equivalent F(6) atoms. In the fourth Ca site, Ca(4) is bonded in a body-centered cubic geometry to one F(10), one F(2), three equivalent F(5), and three equivalent F(8) atoms. Th(1) is bonded in a 10-coordinate geometry to one F(12), one F(5), two equivalent F(11), two equivalent F(7), two equivalent F(9), and three equivalent F(10) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Ca(2) and three equivalent Ca(1) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(6)Ca4 tetrahedra, corners with three equivalent F(12)Ca3Th tetrahedra, corners with three equivalent F(4)Ca4 tetrahedra, corners with six equivalent F(1)Ca4 tetrahedra, edges with three equivalent F(12)Ca3Th tetrahedra, and edges with three equivalent F(3)Ca4 tetrahedra. In the second F site, F(2) is bonded to one Ca(4) and three equivalent Ca(3) atoms to form FCa4 tetrahedra that share corners with three equivalent F(5)Ca3Th tetrahedra, corners with three equivalent F(4)Ca4 tetrahedra, corners with three equivalent F(6)Ca4 tetrahedra, corners with six equivalent F(2)Ca4 tetrahedra, edges with three equivalent F(6)Ca4 tetrahedra, and edges with three equivalent F(8)Ca4 tetrahedra. In the third F site, F(3) is bonded to one Ca(1) and three equivalent Ca(2) atoms to form FCa4 tetrahedra that share corners with three equivalent F(12)Ca3Th tetrahedra, corners with three equivalent F(4)Ca4 tetrahedra, corners with three equivalent F(6)Ca4 tetrahedra, corners with six equivalent F(3)Ca4 tetrahedra, edges with three equivalent F(1)Ca4 tetrahedra, and edges with three equivalent F(4)Ca4 tetrahedra. In the fourth F site, F(4) is bonded to one Ca(3) and three equivalent Ca(2) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the fifth F site, F(5) is bonded to three equivalent Ca(4) and one Th(1) atom to form FCa3Th tetrahedra that share  a cornercorner with one F(12)Ca3Th tetrahedra, corners with three equivalent F(2)Ca4 tetrahedra, corners with three equivalent F(8)Ca4 tetrahedra, corners with six equivalent F(5)Ca3Th tetrahedra, and edges with three equivalent F(8)Ca4 tetrahedra. In the sixth F site, F(6) is bonded to one Ca(2) and three equivalent Ca(3) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the seventh F site, F(7) is bonded in a 2-coordinate geometry to one Ca(1) and two equivalent Th(1) atoms. In the eighth F site, F(8) is bonded to one Ca(3) and three equivalent Ca(4) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(4)Ca4 tetrahedra, corners with three equivalent F(5)Ca3Th tetrahedra, corners with three equivalent F(6)Ca4 tetrahedra, corners with six equivalent F(8)Ca4 tetrahedra, edges with three equivalent F(5)Ca3Th tetrahedra, and edges with three equivalent F(2)Ca4 tetrahedra. In the ninth F site, F(9) is bonded in a distorted water-like geometry to two equivalent Th(1) atoms. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Ca(4) and three equivalent Th(1) atoms. In the eleventh F site, F(11) is bonded in a distorted water-like geometry to two equivalent Th(1) atoms. In the twelfth F site, F(12) is bonded to three equivalent Ca(1) and one Th(1) atom to form distorted FCa3Th tetrahedra that share  a cornercorner with one F(5)Ca3Th tetrahedra, corners with three equivalent F(1)Ca4 tetrahedra, corners with three equivalent F(3)Ca4 tetrahedra, corners with six equivalent F(12)Ca3Th tetrahedra, and edges with three equivalent F(1)Ca4 tetrahedra. is represented by the CIF file [CIF]
data_Ca4ThF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.970
_cell_length_b   4.095
_cell_length_c   16.132
_cell_angle_alpha   90.412
_cell_angle_beta   96.386
_cell_angle_gamma   117.613
_symmetry_Int_Tables_number   1
_cell_volume   230.442
_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  0.946  0.954  0.982  1.0
  Ca  Ca1  1  0.136  0.561  0.790  1.0
  Ca  Ca2  1  0.360  0.178  0.599  1.0
  Ca  Ca3  1  0.593  0.785  0.406  1.0
  Th  Th4  1  0.771  0.349  0.195  1.0
  F  F5  1  0.222  0.578  0.934  1.0
  F  F6  1  0.670  0.833  0.552  1.0
  F  F7  1  0.831  0.903  0.836  1.0
  F  F8  1  0.443  0.216  0.744  1.0
  F  F9  1  0.921  0.472  0.353  1.0
  F  F10  1  0.051  0.524  0.645  1.0
  F  F11  1  0.975  0.897  0.124  1.0
  F  F12  1  0.290  0.145  0.454  1.0
  F  F13  1  0.225  0.148  0.264  1.0
  F  F14  1  0.557  0.792  0.262  1.0
  F  F15  1  0.308  0.537  0.124  1.0
  F  F16  1  0.607  0.227  0.036  1.0
[/CIF]
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The crystal structure described by Ca4ThF12 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one F(3), one F(7), three equivalent F(1), and three equivalent F(12) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to one F(1), one F(6), three equivalent F(3), and three equivalent F(4) atoms. In the third Ca site, Ca(3) is bonded in a body-centered cubic geometry to one F(4), one F(8), three equivalent F(2), and three equivalent F(6) atoms. In the fourth Ca site, Ca(4) is bonded in a body-centered cubic geometry to one F(10), one F(2), three equivalent F(5), and three equivalent F(8) atoms. Th(1) is bonded in a 10-coordinate geometry to one F(12), one F(5), two equivalent F(11), two equivalent F(7), two equivalent F(9), and three equivalent F(10) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Ca(2) and three equivalent Ca(1) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(6)Ca4 tetrahedra, corners with three equivalent F(12)Ca3Th tetrahedra, corners with three equivalent F(4)Ca4 tetrahedra, corners with six equivalent F(1)Ca4 tetrahedra, edges with three equivalent F(12)Ca3Th tetrahedra, and edges with three equivalent F(3)Ca4 tetrahedra. In the second F site, F(2) is bonded to one Ca(4) and three equivalent Ca(3) atoms to form FCa4 tetrahedra that share corners with three equivalent F(5)Ca3Th tetrahedra, corners with three equivalent F(4)Ca4 tetrahedra, corners with three equivalent F(6)Ca4 tetrahedra, corners with six equivalent F(2)Ca4 tetrahedra, edges with three equivalent F(6)Ca4 tetrahedra, and edges with three equivalent F(8)Ca4 tetrahedra. In the third F site, F(3) is bonded to one Ca(1) and three equivalent Ca(2) atoms to form FCa4 tetrahedra that share corners with three equivalent F(12)Ca3Th tetrahedra, corners with three equivalent F(4)Ca4 tetrahedra, corners with three equivalent F(6)Ca4 tetrahedra, corners with six equivalent F(3)Ca4 tetrahedra, edges with three equivalent F(1)Ca4 tetrahedra, and edges with three equivalent F(4)Ca4 tetrahedra. In the fourth F site, F(4) is bonded to one Ca(3) and three equivalent Ca(2) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the fifth F site, F(5) is bonded to three equivalent Ca(4) and one Th(1) atom to form FCa3Th tetrahedra that share  a cornercorner with one F(12)Ca3Th tetrahedra, corners with three equivalent F(2)Ca4 tetrahedra, corners with three equivalent F(8)Ca4 tetrahedra, corners with six equivalent F(5)Ca3Th tetrahedra, and edges with three equivalent F(8)Ca4 tetrahedra. In the sixth F site, F(6) is bonded to one Ca(2) and three equivalent Ca(3) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the seventh F site, F(7) is bonded in a 2-coordinate geometry to one Ca(1) and two equivalent Th(1) atoms. In the eighth F site, F(8) is bonded to one Ca(3) and three equivalent Ca(4) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(4)Ca4 tetrahedra, corners with three equivalent F(5)Ca3Th tetrahedra, corners with three equivalent F(6)Ca4 tetrahedra, corners with six equivalent F(8)Ca4 tetrahedra, edges with three equivalent F(5)Ca3Th tetrahedra, and edges with three equivalent F(2)Ca4 tetrahedra. In the ninth F site, F(9) is bonded in a distorted water-like geometry to two equivalent Th(1) atoms. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Ca(4) and three equivalent Th(1) atoms. In the eleventh F site, F(11) is bonded in a distorted water-like geometry to two equivalent Th(1) atoms. In the twelfth F site, F(12) is bonded to three equivalent Ca(1) and one Th(1) atom to form distorted FCa3Th tetrahedra that share  a cornercorner with one F(5)Ca3Th tetrahedra, corners with three equivalent F(1)Ca4 tetrahedra, corners with three equivalent F(3)Ca4 tetrahedra, corners with six equivalent F(12)Ca3Th tetrahedra, and edges with three equivalent F(1)Ca4 tetrahedra. is represented by the CIF file [CIF]
data_Ca4ThF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.970
_cell_length_b   4.095
_cell_length_c   16.132
_cell_angle_alpha   90.412
_cell_angle_beta   96.386
_cell_angle_gamma   117.613
_symmetry_Int_Tables_number   1
_cell_volume   230.442
_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  0.946  0.954  0.982  1.0
  Ca  Ca1  1  0.136  0.561  0.790  1.0
  Ca  Ca2  1  0.360  0.178  0.599  1.0
  Ca  Ca3  1  0.593  0.785  0.406  1.0
  Th  Th4  1  0.771  0.349  0.195  1.0
  F  F5  1  0.222  0.578  0.934  1.0
  F  F6  1  0.670  0.833  0.552  1.0
  F  F7  1  0.831  0.903  0.836  1.0
  F  F8  1  0.443  0.216  0.744  1.0
  F  F9  1  0.921  0.472  0.353  1.0
  F  F10  1  0.051  0.524  0.645  1.0
  F  F11  1  0.975  0.897  0.124  1.0
  F  F12  1  0.290  0.145  0.454  1.0
  F  F13  1  0.225  0.148  0.264  1.0
  F  F14  1  0.557  0.792  0.262  1.0
  F  F15  1  0.308  0.537  0.124  1.0
  F  F16  1  0.607  0.227  0.036  1.0
[/CIF]
.