The compound described by Ca3Co(SeO3)4 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(1) and four equivalent O(3) atoms. Co(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Co(1), and one Se(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one Se(1) atom. is represented by the CIF file [CIF]
data_Ca3Co(SeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.647
_cell_length_b   12.647
_cell_length_c   12.647
_cell_angle_alpha   144.534
_cell_angle_beta   144.534
_cell_angle_gamma   51.030
_symmetry_Int_Tables_number   1
_cell_volume   677.472
_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  0.074  0.574  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.676  0.676  0.000  1.0
  Ca  Ca3  1  0.426  0.926  0.500  1.0
  Ca  Ca4  1  0.324  0.324  0.000  1.0
  Ca  Ca5  1  0.250  0.750  0.500  1.0
  Co  Co6  1  0.750  0.250  0.500  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  Se  Se8  1  0.387  0.236  0.490  1.0
  Se  Se9  1  0.764  0.254  0.152  1.0
  Se  Se10  1  0.986  0.996  0.348  1.0
  Se  Se11  1  0.102  0.613  0.848  1.0
  Se  Se12  1  0.648  0.637  0.652  1.0
  Se  Se13  1  0.004  0.352  0.990  1.0
  Se  Se14  1  0.746  0.898  0.510  1.0
  Se  Se15  1  0.363  0.014  0.010  1.0
  O  O16  1  0.009  0.527  0.226  1.0
  O  O17  1  0.762  0.050  0.911  1.0
  O  O18  1  0.533  0.259  0.983  1.0
  O  O19  1  0.947  0.830  0.276  1.0
  O  O20  1  0.601  0.012  0.213  1.0
  O  O21  1  0.300  0.783  0.774  1.0
  O  O22  1  0.554  0.671  0.724  1.0
  O  O23  1  0.988  0.200  0.589  1.0
  O  O24  1  0.217  0.991  0.517  1.0
  O  O25  1  0.421  0.197  0.617  1.0
  O  O26  1  0.580  0.804  0.383  1.0
  O  O27  1  0.450  0.467  0.726  1.0
  O  O28  1  0.170  0.446  0.117  1.0
  O  O29  1  0.473  0.700  0.483  1.0
  O  O30  1  0.800  0.389  0.787  1.0
  O  O31  1  0.950  0.861  0.713  1.0
  O  O32  1  0.329  0.053  0.883  1.0
  O  O33  1  0.803  0.420  0.224  1.0
  O  O34  1  0.611  0.399  0.411  1.0
  O  O35  1  0.139  0.851  0.089  1.0
  O  O36  1  0.741  0.723  0.274  1.0
  O  O37  1  0.149  0.238  0.287  1.0
  O  O38  1  0.196  0.579  0.776  1.0
  O  O39  1  0.277  0.550  0.017  1.0
[/CIF]
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The compound described by Ca3Co(SeO3)4 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(1) and four equivalent O(3) atoms. Co(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Co(1), and one Se(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one Se(1) atom. is represented by the CIF file [CIF]
data_Ca3Co(SeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.647
_cell_length_b   12.647
_cell_length_c   12.647
_cell_angle_alpha   144.534
_cell_angle_beta   144.534
_cell_angle_gamma   51.030
_symmetry_Int_Tables_number   1
_cell_volume   677.472
_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  0.074  0.574  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.676  0.676  0.000  1.0
  Ca  Ca3  1  0.426  0.926  0.500  1.0
  Ca  Ca4  1  0.324  0.324  0.000  1.0
  Ca  Ca5  1  0.250  0.750  0.500  1.0
  Co  Co6  1  0.750  0.250  0.500  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  Se  Se8  1  0.387  0.236  0.490  1.0
  Se  Se9  1  0.764  0.254  0.152  1.0
  Se  Se10  1  0.986  0.996  0.348  1.0
  Se  Se11  1  0.102  0.613  0.848  1.0
  Se  Se12  1  0.648  0.637  0.652  1.0
  Se  Se13  1  0.004  0.352  0.990  1.0
  Se  Se14  1  0.746  0.898  0.510  1.0
  Se  Se15  1  0.363  0.014  0.010  1.0
  O  O16  1  0.009  0.527  0.226  1.0
  O  O17  1  0.762  0.050  0.911  1.0
  O  O18  1  0.533  0.259  0.983  1.0
  O  O19  1  0.947  0.830  0.276  1.0
  O  O20  1  0.601  0.012  0.213  1.0
  O  O21  1  0.300  0.783  0.774  1.0
  O  O22  1  0.554  0.671  0.724  1.0
  O  O23  1  0.988  0.200  0.589  1.0
  O  O24  1  0.217  0.991  0.517  1.0
  O  O25  1  0.421  0.197  0.617  1.0
  O  O26  1  0.580  0.804  0.383  1.0
  O  O27  1  0.450  0.467  0.726  1.0
  O  O28  1  0.170  0.446  0.117  1.0
  O  O29  1  0.473  0.700  0.483  1.0
  O  O30  1  0.800  0.389  0.787  1.0
  O  O31  1  0.950  0.861  0.713  1.0
  O  O32  1  0.329  0.053  0.883  1.0
  O  O33  1  0.803  0.420  0.224  1.0
  O  O34  1  0.611  0.399  0.411  1.0
  O  O35  1  0.139  0.851  0.089  1.0
  O  O36  1  0.741  0.723  0.274  1.0
  O  O37  1  0.149  0.238  0.287  1.0
  O  O38  1  0.196  0.579  0.776  1.0
  O  O39  1  0.277  0.550  0.017  1.0
[/CIF]
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