The structure described by CaThNb2O8 crystallizes in the monoclinic C2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Th(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted tetrahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Th(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Th(1), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Th(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_CaThNb2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.741
_cell_length_b   6.741
_cell_length_c   5.214
_cell_angle_alpha   69.039
_cell_angle_beta   69.039
_cell_angle_gamma   114.542
_symmetry_Int_Tables_number   1
_cell_volume   161.634
_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  0.629  0.371  0.000  1.0
  Th  Th1  1  0.372  0.628  0.500  1.0
  Nb  Nb2  1  0.107  0.893  0.000  1.0
  Nb  Nb3  1  0.895  0.105  0.500  1.0
  O  O4  1  0.789  0.728  0.442  1.0
  O  O5  1  0.720  0.790  0.950  1.0
  O  O6  1  0.210  0.280  0.050  1.0
  O  O7  1  0.272  0.211  0.558  1.0
  O  O8  1  0.059  0.638  0.907  1.0
  O  O9  1  0.633  0.047  0.417  1.0
  O  O10  1  0.953  0.367  0.583  1.0
  O  O11  1  0.362  0.941  0.093  1.0
[/CIF]
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The structure described by CaThNb2O8 crystallizes in the monoclinic C2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Th(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted tetrahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Th(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Th(1), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Th(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_CaThNb2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.741
_cell_length_b   6.741
_cell_length_c   5.214
_cell_angle_alpha   69.039
_cell_angle_beta   69.039
_cell_angle_gamma   114.542
_symmetry_Int_Tables_number   1
_cell_volume   161.634
_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  0.629  0.371  0.000  1.0
  Th  Th1  1  0.372  0.628  0.500  1.0
  Nb  Nb2  1  0.107  0.893  0.000  1.0
  Nb  Nb3  1  0.895  0.105  0.500  1.0
  O  O4  1  0.789  0.728  0.442  1.0
  O  O5  1  0.720  0.790  0.950  1.0
  O  O6  1  0.210  0.280  0.050  1.0
  O  O7  1  0.272  0.211  0.558  1.0
  O  O8  1  0.059  0.638  0.907  1.0
  O  O9  1  0.633  0.047  0.417  1.0
  O  O10  1  0.953  0.367  0.583  1.0
  O  O11  1  0.362  0.941  0.093  1.0
[/CIF]
.