The material structure described by KCaNd(PO4)2 crystallizes in the hexagonal P6_4 space group. K(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. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with four equivalent Nd(1)O8 hexagonal bipyramids,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NdO8 hexagonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with four equivalent Ca(1)O8 hexagonal bipyramids,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Ca(1)O8 hexagonal bipyramids, corners with two equivalent Nd(1)O8 hexagonal bipyramids,  an edgeedge with one Ca(1)O8 hexagonal bipyramid, and  an edgeedge with one Nd(1)O8 hexagonal bipyramid. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Ca(1)O8 hexagonal bipyramids, corners with two equivalent Nd(1)O8 hexagonal bipyramids,  an edgeedge with one Ca(1)O8 hexagonal bipyramid, and  an edgeedge with one Nd(1)O8 hexagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one Ca(1), one Nd(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), one Ca(1), one Nd(1), and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), one Ca(1), one Nd(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(1), one Ca(1), one Nd(1), and one P(1) atom. is represented by the CIF card [CIF]
data_KCaNd(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.091
_cell_length_b   7.091
_cell_length_c   12.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   561.841
_cell_formula_units_Z   3
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
  K  K0  1  0.000  0.000  0.247  1.0
  K  K1  1  0.000  0.000  0.581  1.0
  K  K2  1  0.000  0.000  0.914  1.0
  Ca  Ca3  1  0.000  0.500  0.831  1.0
  Ca  Ca4  1  0.500  0.500  0.165  1.0
  Ca  Ca5  1  0.500  0.000  0.498  1.0
  Nd  Nd6  1  0.500  0.500  0.668  1.0
  Nd  Nd7  1  0.500  0.000  0.002  1.0
  Nd  Nd8  1  0.000  0.500  0.335  1.0
  P  P9  1  0.500  0.500  0.419  1.0
  P  P10  1  0.500  0.500  0.915  1.0
  P  P11  1  0.500  0.000  0.248  1.0
  P  P12  1  0.500  0.000  0.752  1.0
  P  P13  1  0.000  0.500  0.086  1.0
  P  P14  1  0.000  0.500  0.581  1.0
  O  O15  1  0.134  0.697  0.013  1.0
  O  O16  1  0.136  0.697  0.508  1.0
  O  O17  1  0.302  0.866  0.320  1.0
  O  O18  1  0.304  0.865  0.827  1.0
  O  O19  1  0.135  0.439  0.160  1.0
  O  O20  1  0.134  0.436  0.654  1.0
  O  O21  1  0.303  0.437  0.346  1.0
  O  O22  1  0.303  0.439  0.841  1.0
  O  O23  1  0.561  0.864  0.175  1.0
  O  O24  1  0.563  0.866  0.680  1.0
  O  O25  1  0.561  0.696  0.493  1.0
  O  O26  1  0.564  0.698  0.987  1.0
  O  O27  1  0.439  0.304  0.493  1.0
  O  O28  1  0.436  0.302  0.987  1.0
  O  O29  1  0.439  0.136  0.175  1.0
  O  O30  1  0.437  0.134  0.680  1.0
  O  O31  1  0.697  0.563  0.346  1.0
  O  O32  1  0.697  0.561  0.841  1.0
  O  O33  1  0.865  0.561  0.160  1.0
  O  O34  1  0.866  0.564  0.654  1.0
  O  O35  1  0.698  0.134  0.320  1.0
  O  O36  1  0.696  0.135  0.827  1.0
  O  O37  1  0.864  0.303  0.508  1.0
  O  O38  1  0.866  0.303  0.013  1.0
[/CIF]
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The material structure described by KCaNd(PO4)2 crystallizes in the hexagonal P6_4 space group. K(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. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with four equivalent Nd(1)O8 hexagonal bipyramids,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NdO8 hexagonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with four equivalent Ca(1)O8 hexagonal bipyramids,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Ca(1)O8 hexagonal bipyramids, corners with two equivalent Nd(1)O8 hexagonal bipyramids,  an edgeedge with one Ca(1)O8 hexagonal bipyramid, and  an edgeedge with one Nd(1)O8 hexagonal bipyramid. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Ca(1)O8 hexagonal bipyramids, corners with two equivalent Nd(1)O8 hexagonal bipyramids,  an edgeedge with one Ca(1)O8 hexagonal bipyramid, and  an edgeedge with one Nd(1)O8 hexagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one Ca(1), one Nd(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), one Ca(1), one Nd(1), and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), one Ca(1), one Nd(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(1), one Ca(1), one Nd(1), and one P(1) atom. is represented by the CIF card [CIF]
data_KCaNd(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.091
_cell_length_b   7.091
_cell_length_c   12.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   561.841
_cell_formula_units_Z   3
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
  K  K0  1  0.000  0.000  0.247  1.0
  K  K1  1  0.000  0.000  0.581  1.0
  K  K2  1  0.000  0.000  0.914  1.0
  Ca  Ca3  1  0.000  0.500  0.831  1.0
  Ca  Ca4  1  0.500  0.500  0.165  1.0
  Ca  Ca5  1  0.500  0.000  0.498  1.0
  Nd  Nd6  1  0.500  0.500  0.668  1.0
  Nd  Nd7  1  0.500  0.000  0.002  1.0
  Nd  Nd8  1  0.000  0.500  0.335  1.0
  P  P9  1  0.500  0.500  0.419  1.0
  P  P10  1  0.500  0.500  0.915  1.0
  P  P11  1  0.500  0.000  0.248  1.0
  P  P12  1  0.500  0.000  0.752  1.0
  P  P13  1  0.000  0.500  0.086  1.0
  P  P14  1  0.000  0.500  0.581  1.0
  O  O15  1  0.134  0.697  0.013  1.0
  O  O16  1  0.136  0.697  0.508  1.0
  O  O17  1  0.302  0.866  0.320  1.0
  O  O18  1  0.304  0.865  0.827  1.0
  O  O19  1  0.135  0.439  0.160  1.0
  O  O20  1  0.134  0.436  0.654  1.0
  O  O21  1  0.303  0.437  0.346  1.0
  O  O22  1  0.303  0.439  0.841  1.0
  O  O23  1  0.561  0.864  0.175  1.0
  O  O24  1  0.563  0.866  0.680  1.0
  O  O25  1  0.561  0.696  0.493  1.0
  O  O26  1  0.564  0.698  0.987  1.0
  O  O27  1  0.439  0.304  0.493  1.0
  O  O28  1  0.436  0.302  0.987  1.0
  O  O29  1  0.439  0.136  0.175  1.0
  O  O30  1  0.437  0.134  0.680  1.0
  O  O31  1  0.697  0.563  0.346  1.0
  O  O32  1  0.697  0.561  0.841  1.0
  O  O33  1  0.865  0.561  0.160  1.0
  O  O34  1  0.866  0.564  0.654  1.0
  O  O35  1  0.698  0.134  0.320  1.0
  O  O36  1  0.696  0.135  0.827  1.0
  O  O37  1  0.864  0.303  0.508  1.0
  O  O38  1  0.866  0.303  0.013  1.0
[/CIF]
.