The material structure described by Ca4Mg3H14 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to three equivalent H(1), three equivalent H(2), and three equivalent H(3) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent H(2) and six equivalent H(1) atoms. Mg(1) is bonded in a 5-coordinate geometry to two equivalent H(1), two equivalent H(4), and three equivalent H(3) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded to one Ca(1), two equivalent Ca(2), and one Mg(1) atom to form distorted HCa3Mg tetrahedra that share corners with three equivalent H(2)Ca4 tetrahedra, corners with eleven equivalent H(1)Ca3Mg tetrahedra, corners with two equivalent H(3)Ca2Mg3 trigonal bipyramids,  an edgeedge with one H(1)Ca3Mg tetrahedra, edges with three equivalent H(2)Ca4 tetrahedra, and edges with two equivalent H(3)Ca2Mg3 trigonal bipyramids. In the second H site, H(2) is bonded to two equivalent Ca(1) and two equivalent Ca(2) atoms to form HCa4 tetrahedra that share corners with four equivalent H(2)Ca4 tetrahedra, corners with six equivalent H(1)Ca3Mg tetrahedra, corners with six equivalent H(3)Ca2Mg3 trigonal bipyramids, edges with two equivalent H(2)Ca4 tetrahedra, and edges with six equivalent H(1)Ca3Mg tetrahedra. In the third H site, H(3) is bonded to two equivalent Ca(1) and three equivalent Mg(1) atoms to form distorted HCa2Mg3 trigonal bipyramids that share corners with four equivalent H(1)Ca3Mg tetrahedra, corners with six equivalent H(2)Ca4 tetrahedra, corners with four equivalent H(3)Ca2Mg3 trigonal bipyramids, edges with four equivalent H(1)Ca3Mg tetrahedra, and faces with two equivalent H(3)Ca2Mg3 trigonal bipyramids. In the fourth H site, H(4) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_Ca4Mg3H14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.240
_cell_length_b   6.240
_cell_length_c   6.860
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   231.299
_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  0.000  0.000  0.735  1.0
  Ca  Ca1  1  0.000  0.000  0.265  1.0
  Ca  Ca2  1  0.667  0.333  0.500  1.0
  Ca  Ca3  1  0.333  0.667  0.500  1.0
  Mg  Mg4  1  0.446  0.446  0.000  1.0
  Mg  Mg5  1  0.554  0.000  0.000  1.0
  Mg  Mg6  1  0.000  0.554  0.000  1.0
  H  H7  1  0.389  0.389  0.724  1.0
  H  H8  1  0.611  0.000  0.724  1.0
  H  H9  1  0.000  0.611  0.724  1.0
  H  H10  1  0.389  0.389  0.276  1.0
  H  H11  1  0.611  0.000  0.276  1.0
  H  H12  1  0.000  0.611  0.276  1.0
  H  H13  1  0.737  0.737  0.500  1.0
  H  H14  1  0.263  0.000  0.500  1.0
  H  H15  1  0.000  0.263  0.500  1.0
  H  H16  1  0.771  0.771  0.000  1.0
  H  H17  1  0.229  0.000  0.000  1.0
  H  H18  1  0.000  0.229  0.000  1.0
  H  H19  1  0.667  0.333  0.000  1.0
  H  H20  1  0.333  0.667  0.000  1.0
[/CIF]
.
The material structure described by Ca4Mg3H14 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to three equivalent H(1), three equivalent H(2), and three equivalent H(3) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent H(2) and six equivalent H(1) atoms. Mg(1) is bonded in a 5-coordinate geometry to two equivalent H(1), two equivalent H(4), and three equivalent H(3) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded to one Ca(1), two equivalent Ca(2), and one Mg(1) atom to form distorted HCa3Mg tetrahedra that share corners with three equivalent H(2)Ca4 tetrahedra, corners with eleven equivalent H(1)Ca3Mg tetrahedra, corners with two equivalent H(3)Ca2Mg3 trigonal bipyramids,  an edgeedge with one H(1)Ca3Mg tetrahedra, edges with three equivalent H(2)Ca4 tetrahedra, and edges with two equivalent H(3)Ca2Mg3 trigonal bipyramids. In the second H site, H(2) is bonded to two equivalent Ca(1) and two equivalent Ca(2) atoms to form HCa4 tetrahedra that share corners with four equivalent H(2)Ca4 tetrahedra, corners with six equivalent H(1)Ca3Mg tetrahedra, corners with six equivalent H(3)Ca2Mg3 trigonal bipyramids, edges with two equivalent H(2)Ca4 tetrahedra, and edges with six equivalent H(1)Ca3Mg tetrahedra. In the third H site, H(3) is bonded to two equivalent Ca(1) and three equivalent Mg(1) atoms to form distorted HCa2Mg3 trigonal bipyramids that share corners with four equivalent H(1)Ca3Mg tetrahedra, corners with six equivalent H(2)Ca4 tetrahedra, corners with four equivalent H(3)Ca2Mg3 trigonal bipyramids, edges with four equivalent H(1)Ca3Mg tetrahedra, and faces with two equivalent H(3)Ca2Mg3 trigonal bipyramids. In the fourth H site, H(4) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_Ca4Mg3H14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.240
_cell_length_b   6.240
_cell_length_c   6.860
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   231.299
_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  0.000  0.000  0.735  1.0
  Ca  Ca1  1  0.000  0.000  0.265  1.0
  Ca  Ca2  1  0.667  0.333  0.500  1.0
  Ca  Ca3  1  0.333  0.667  0.500  1.0
  Mg  Mg4  1  0.446  0.446  0.000  1.0
  Mg  Mg5  1  0.554  0.000  0.000  1.0
  Mg  Mg6  1  0.000  0.554  0.000  1.0
  H  H7  1  0.389  0.389  0.724  1.0
  H  H8  1  0.611  0.000  0.724  1.0
  H  H9  1  0.000  0.611  0.724  1.0
  H  H10  1  0.389  0.389  0.276  1.0
  H  H11  1  0.611  0.000  0.276  1.0
  H  H12  1  0.000  0.611  0.276  1.0
  H  H13  1  0.737  0.737  0.500  1.0
  H  H14  1  0.263  0.000  0.500  1.0
  H  H15  1  0.000  0.263  0.500  1.0
  H  H16  1  0.771  0.771  0.000  1.0
  H  H17  1  0.229  0.000  0.000  1.0
  H  H18  1  0.000  0.229  0.000  1.0
  H  H19  1  0.667  0.333  0.000  1.0
  H  H20  1  0.333  0.667  0.000  1.0
[/CIF]
.