The crystal structure described by Ca3MgNi14 crystallizes in the trigonal R3m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 18-coordinate geometry to three equivalent Ni(2), three equivalent Ni(3), six equivalent Ni(5), and six equivalent Ni(7) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one Mg(1), three equivalent Ni(1), three equivalent Ni(4), six equivalent Ni(6), and six equivalent Ni(7) atoms. In the third Ca site, Ca(3) is bonded in a 15-coordinate geometry to three equivalent Mg(1), three equivalent Ni(6), three equivalent Ni(8), and six equivalent Ni(5) atoms. Mg(1) is bonded in a 16-coordinate geometry to one Ca(2), three equivalent Ca(3), three equivalent Ni(5), three equivalent Ni(8), and six equivalent Ni(6) atoms. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Ca(2), three equivalent Ni(6), and three equivalent Ni(7) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Ni(5), and three equivalent Ni(7) atoms. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Ni(5), and three equivalent Ni(7) atoms. In the fourth Ni site, Ni(4) is bonded in a 9-coordinate geometry to three equivalent Ca(2), three equivalent Ni(6), and three equivalent Ni(7) atoms. In the fifth Ni site, Ni(5) is bonded to two equivalent Ca(1), two equivalent Ca(3), one Mg(1), one Ni(2), one Ni(3), one Ni(8), and four equivalent Ni(5) atoms to form distorted NiCa4MgNi7 cuboctahedra that share corners with two equivalent Ni(8)Ca3Mg3Ni6 cuboctahedra, corners with four equivalent Ni(5)Ca4MgNi7 cuboctahedra, corners with five equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, corners with six equivalent Ni(7)Ca4Ni8 cuboctahedra, edges with two equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, edges with two equivalent Ni(5)Ca4MgNi7 cuboctahedra, edges with four equivalent Ni(7)Ca4Ni8 cuboctahedra,  a faceface with one Ni(7)Ca4Ni8 cuboctahedra, faces with two equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, faces with three equivalent Ni(8)Ca3Mg3Ni6 cuboctahedra, and faces with eight equivalent Ni(5)Ca4MgNi7 cuboctahedra. In the sixth Ni site, Ni(6) is bonded to one Ca(3), two equivalent Ca(2), two equivalent Mg(1), one Ni(1), one Ni(4), one Ni(8), and four equivalent Ni(6) atoms to form distorted NiCa3Mg2Ni7 cuboctahedra that share corners with two equivalent Ni(8)Ca3Mg3Ni6 cuboctahedra, corners with four equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, corners with five equivalent Ni(5)Ca4MgNi7 cuboctahedra, corners with six equivalent Ni(7)Ca4Ni8 cuboctahedra, edges with two equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, edges with two equivalent Ni(5)Ca4MgNi7 cuboctahedra, edges with four equivalent Ni(7)Ca4Ni8 cuboctahedra,  a faceface with one Ni(7)Ca4Ni8 cuboctahedra, faces with two equivalent Ni(5)Ca4MgNi7 cuboctahedra, faces with three equivalent Ni(8)Ca3Mg3Ni6 cuboctahedra, and faces with eight equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra. In the seventh Ni site, Ni(7) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Ni(1), one Ni(2), one Ni(3), one Ni(4), and four equivalent Ni(7) atoms to form NiCa4Ni8 cuboctahedra that share corners with four equivalent Ni(7)Ca4Ni8 cuboctahedra, corners with six equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, corners with six equivalent Ni(5)Ca4MgNi7 cuboctahedra, edges with two equivalent Ni(7)Ca4Ni8 cuboctahedra, edges with four equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, edges with four equivalent Ni(5)Ca4MgNi7 cuboctahedra,  a faceface with one Ni(6)Ca3Mg2Ni7 cuboctahedra,  a faceface with one Ni(5)Ca4MgNi7 cuboctahedra, and faces with eight equivalent Ni(7)Ca4Ni8 cuboctahedra. In the eighth Ni site, Ni(8) is bonded to three equivalent Ca(3), three equivalent Mg(1), three equivalent Ni(5), and three equivalent Ni(6) atoms to form NiCa3Mg3Ni6 cuboctahedra that share corners with six equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, corners with six equivalent Ni(5)Ca4MgNi7 cuboctahedra, edges with six equivalent Ni(8)Ca3Mg3Ni6 cuboctahedra, faces with nine equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, and faces with nine equivalent Ni(5)Ca4MgNi7 cuboctahedra. is represented by the CIF card [CIF]
data_Ca3MgNi14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.988
_cell_length_b   4.988
_cell_length_c   12.297
_cell_angle_alpha   78.299
_cell_angle_beta   78.299
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   257.596
_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  0.052  0.052  0.845  1.0
  Ca  Ca1  1  0.947  0.947  0.158  1.0
  Ca  Ca2  1  0.150  0.150  0.551  1.0
  Mg  Mg3  1  0.852  0.852  0.445  1.0
  Ni  Ni4  1  0.278  0.278  0.166  1.0
  Ni  Ni5  1  0.722  0.722  0.834  1.0
  Ni  Ni6  1  0.389  0.389  0.834  1.0
  Ni  Ni7  1  0.612  0.612  0.165  1.0
  Ni  Ni8  1  0.108  0.611  0.669  1.0
  Ni  Ni9  1  0.611  0.611  0.669  1.0
  Ni  Ni10  1  0.611  0.108  0.669  1.0
  Ni  Ni11  1  0.890  0.389  0.331  1.0
  Ni  Ni12  1  0.389  0.389  0.331  1.0
  Ni  Ni13  1  0.389  0.890  0.331  1.0
  Ni  Ni14  1  0.500  0.500  0.000  1.0
  Ni  Ni15  1  0.500  0.001  0.000  1.0
  Ni  Ni16  1  0.001  0.500  0.000  1.0
  Ni  Ni17  1  0.500  0.500  0.499  1.0
[/CIF]
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The crystal structure described by Ca3MgNi14 crystallizes in the trigonal R3m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 18-coordinate geometry to three equivalent Ni(2), three equivalent Ni(3), six equivalent Ni(5), and six equivalent Ni(7) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one Mg(1), three equivalent Ni(1), three equivalent Ni(4), six equivalent Ni(6), and six equivalent Ni(7) atoms. In the third Ca site, Ca(3) is bonded in a 15-coordinate geometry to three equivalent Mg(1), three equivalent Ni(6), three equivalent Ni(8), and six equivalent Ni(5) atoms. Mg(1) is bonded in a 16-coordinate geometry to one Ca(2), three equivalent Ca(3), three equivalent Ni(5), three equivalent Ni(8), and six equivalent Ni(6) atoms. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Ca(2), three equivalent Ni(6), and three equivalent Ni(7) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Ni(5), and three equivalent Ni(7) atoms. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Ni(5), and three equivalent Ni(7) atoms. In the fourth Ni site, Ni(4) is bonded in a 9-coordinate geometry to three equivalent Ca(2), three equivalent Ni(6), and three equivalent Ni(7) atoms. In the fifth Ni site, Ni(5) is bonded to two equivalent Ca(1), two equivalent Ca(3), one Mg(1), one Ni(2), one Ni(3), one Ni(8), and four equivalent Ni(5) atoms to form distorted NiCa4MgNi7 cuboctahedra that share corners with two equivalent Ni(8)Ca3Mg3Ni6 cuboctahedra, corners with four equivalent Ni(5)Ca4MgNi7 cuboctahedra, corners with five equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, corners with six equivalent Ni(7)Ca4Ni8 cuboctahedra, edges with two equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, edges with two equivalent Ni(5)Ca4MgNi7 cuboctahedra, edges with four equivalent Ni(7)Ca4Ni8 cuboctahedra,  a faceface with one Ni(7)Ca4Ni8 cuboctahedra, faces with two equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, faces with three equivalent Ni(8)Ca3Mg3Ni6 cuboctahedra, and faces with eight equivalent Ni(5)Ca4MgNi7 cuboctahedra. In the sixth Ni site, Ni(6) is bonded to one Ca(3), two equivalent Ca(2), two equivalent Mg(1), one Ni(1), one Ni(4), one Ni(8), and four equivalent Ni(6) atoms to form distorted NiCa3Mg2Ni7 cuboctahedra that share corners with two equivalent Ni(8)Ca3Mg3Ni6 cuboctahedra, corners with four equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, corners with five equivalent Ni(5)Ca4MgNi7 cuboctahedra, corners with six equivalent Ni(7)Ca4Ni8 cuboctahedra, edges with two equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, edges with two equivalent Ni(5)Ca4MgNi7 cuboctahedra, edges with four equivalent Ni(7)Ca4Ni8 cuboctahedra,  a faceface with one Ni(7)Ca4Ni8 cuboctahedra, faces with two equivalent Ni(5)Ca4MgNi7 cuboctahedra, faces with three equivalent Ni(8)Ca3Mg3Ni6 cuboctahedra, and faces with eight equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra. In the seventh Ni site, Ni(7) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Ni(1), one Ni(2), one Ni(3), one Ni(4), and four equivalent Ni(7) atoms to form NiCa4Ni8 cuboctahedra that share corners with four equivalent Ni(7)Ca4Ni8 cuboctahedra, corners with six equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, corners with six equivalent Ni(5)Ca4MgNi7 cuboctahedra, edges with two equivalent Ni(7)Ca4Ni8 cuboctahedra, edges with four equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, edges with four equivalent Ni(5)Ca4MgNi7 cuboctahedra,  a faceface with one Ni(6)Ca3Mg2Ni7 cuboctahedra,  a faceface with one Ni(5)Ca4MgNi7 cuboctahedra, and faces with eight equivalent Ni(7)Ca4Ni8 cuboctahedra. In the eighth Ni site, Ni(8) is bonded to three equivalent Ca(3), three equivalent Mg(1), three equivalent Ni(5), and three equivalent Ni(6) atoms to form NiCa3Mg3Ni6 cuboctahedra that share corners with six equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, corners with six equivalent Ni(5)Ca4MgNi7 cuboctahedra, edges with six equivalent Ni(8)Ca3Mg3Ni6 cuboctahedra, faces with nine equivalent Ni(6)Ca3Mg2Ni7 cuboctahedra, and faces with nine equivalent Ni(5)Ca4MgNi7 cuboctahedra. is represented by the CIF card [CIF]
data_Ca3MgNi14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.988
_cell_length_b   4.988
_cell_length_c   12.297
_cell_angle_alpha   78.299
_cell_angle_beta   78.299
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   257.596
_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  0.052  0.052  0.845  1.0
  Ca  Ca1  1  0.947  0.947  0.158  1.0
  Ca  Ca2  1  0.150  0.150  0.551  1.0
  Mg  Mg3  1  0.852  0.852  0.445  1.0
  Ni  Ni4  1  0.278  0.278  0.166  1.0
  Ni  Ni5  1  0.722  0.722  0.834  1.0
  Ni  Ni6  1  0.389  0.389  0.834  1.0
  Ni  Ni7  1  0.612  0.612  0.165  1.0
  Ni  Ni8  1  0.108  0.611  0.669  1.0
  Ni  Ni9  1  0.611  0.611  0.669  1.0
  Ni  Ni10  1  0.611  0.108  0.669  1.0
  Ni  Ni11  1  0.890  0.389  0.331  1.0
  Ni  Ni12  1  0.389  0.389  0.331  1.0
  Ni  Ni13  1  0.389  0.890  0.331  1.0
  Ni  Ni14  1  0.500  0.500  0.000  1.0
  Ni  Ni15  1  0.500  0.001  0.000  1.0
  Ni  Ni16  1  0.001  0.500  0.000  1.0
  Ni  Ni17  1  0.500  0.500  0.499  1.0
[/CIF]
.