The material structure described by Ca10(PO4)6Se crystallizes in the trigonal P-3 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one Se(1), one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ca(3)O6 pentagonal pyramids. Se(1) is bonded in an octahedral geometry to six equivalent Ca(1) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one P(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Ca10P6SeO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.605
_cell_length_b   9.605
_cell_length_c   6.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   551.049
_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  0.738  0.749  0.250  1.0
  Ca  Ca1  1  0.749  0.011  0.750  1.0
  Ca  Ca2  1  0.989  0.738  0.750  1.0
  Ca  Ca3  1  0.262  0.251  0.750  1.0
  Ca  Ca4  1  0.251  0.989  0.250  1.0
  Ca  Ca5  1  0.667  0.333  0.489  1.0
  Ca  Ca6  1  0.333  0.667  0.511  1.0
  Ca  Ca7  1  0.667  0.333  0.980  1.0
  Ca  Ca8  1  0.333  0.667  0.020  1.0
  Ca  Ca9  1  0.011  0.262  0.250  1.0
  P  P10  1  0.371  0.972  0.751  1.0
  P  P11  1  0.601  0.629  0.751  1.0
  P  P12  1  0.972  0.601  0.249  1.0
  P  P13  1  0.629  0.028  0.249  1.0
  P  P14  1  0.399  0.371  0.249  1.0
  P  P15  1  0.028  0.399  0.751  1.0
  Se  Se16  1  0.000  0.000  0.500  1.0
  O  O17  1  0.326  0.483  0.255  1.0
  O  O18  1  0.517  0.843  0.255  1.0
  O  O19  1  0.157  0.674  0.255  1.0
  O  O20  1  0.674  0.517  0.745  1.0
  O  O21  1  0.483  0.157  0.745  1.0
  O  O22  1  0.843  0.326  0.745  1.0
  O  O23  1  0.582  0.467  0.197  1.0
  O  O24  1  0.533  0.115  0.197  1.0
  O  O25  1  0.885  0.418  0.197  1.0
  O  O26  1  0.418  0.533  0.803  1.0
  O  O27  1  0.467  0.885  0.803  1.0
  O  O28  1  0.115  0.582  0.803  1.0
  O  O29  1  0.305  0.236  0.097  1.0
  O  O30  1  0.764  0.069  0.097  1.0
  O  O31  1  0.931  0.695  0.097  1.0
  O  O32  1  0.695  0.764  0.903  1.0
  O  O33  1  0.236  0.931  0.903  1.0
  O  O34  1  0.069  0.305  0.903  1.0
  O  O35  1  0.390  0.292  0.448  1.0
  O  O36  1  0.708  0.098  0.448  1.0
  O  O37  1  0.902  0.610  0.448  1.0
  O  O38  1  0.610  0.708  0.552  1.0
  O  O39  1  0.292  0.902  0.552  1.0
  O  O40  1  0.098  0.390  0.552  1.0
[/CIF]
.
The material structure described by Ca10(PO4)6Se crystallizes in the trigonal P-3 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one Se(1), one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ca(3)O6 pentagonal pyramids. Se(1) is bonded in an octahedral geometry to six equivalent Ca(1) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one P(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Ca10P6SeO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.605
_cell_length_b   9.605
_cell_length_c   6.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   551.049
_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  0.738  0.749  0.250  1.0
  Ca  Ca1  1  0.749  0.011  0.750  1.0
  Ca  Ca2  1  0.989  0.738  0.750  1.0
  Ca  Ca3  1  0.262  0.251  0.750  1.0
  Ca  Ca4  1  0.251  0.989  0.250  1.0
  Ca  Ca5  1  0.667  0.333  0.489  1.0
  Ca  Ca6  1  0.333  0.667  0.511  1.0
  Ca  Ca7  1  0.667  0.333  0.980  1.0
  Ca  Ca8  1  0.333  0.667  0.020  1.0
  Ca  Ca9  1  0.011  0.262  0.250  1.0
  P  P10  1  0.371  0.972  0.751  1.0
  P  P11  1  0.601  0.629  0.751  1.0
  P  P12  1  0.972  0.601  0.249  1.0
  P  P13  1  0.629  0.028  0.249  1.0
  P  P14  1  0.399  0.371  0.249  1.0
  P  P15  1  0.028  0.399  0.751  1.0
  Se  Se16  1  0.000  0.000  0.500  1.0
  O  O17  1  0.326  0.483  0.255  1.0
  O  O18  1  0.517  0.843  0.255  1.0
  O  O19  1  0.157  0.674  0.255  1.0
  O  O20  1  0.674  0.517  0.745  1.0
  O  O21  1  0.483  0.157  0.745  1.0
  O  O22  1  0.843  0.326  0.745  1.0
  O  O23  1  0.582  0.467  0.197  1.0
  O  O24  1  0.533  0.115  0.197  1.0
  O  O25  1  0.885  0.418  0.197  1.0
  O  O26  1  0.418  0.533  0.803  1.0
  O  O27  1  0.467  0.885  0.803  1.0
  O  O28  1  0.115  0.582  0.803  1.0
  O  O29  1  0.305  0.236  0.097  1.0
  O  O30  1  0.764  0.069  0.097  1.0
  O  O31  1  0.931  0.695  0.097  1.0
  O  O32  1  0.695  0.764  0.903  1.0
  O  O33  1  0.236  0.931  0.903  1.0
  O  O34  1  0.069  0.305  0.903  1.0
  O  O35  1  0.390  0.292  0.448  1.0
  O  O36  1  0.708  0.098  0.448  1.0
  O  O37  1  0.902  0.610  0.448  1.0
  O  O38  1  0.610  0.708  0.552  1.0
  O  O39  1  0.292  0.902  0.552  1.0
  O  O40  1  0.098  0.390  0.552  1.0
[/CIF]
.