The material described by Zr6FeAl2H10 crystallizes in the hexagonal P-62c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to two equivalent Al(1), one H(4), two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to four equivalent Al(1), one H(3), two equivalent H(1), and two equivalent H(2) atoms. Fe(1) is bonded to two equivalent H(4) and three equivalent H(3) atoms to form corner-sharing FeH5 trigonal bipyramids. Al(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), six equivalent Zr(2), and one Al(1) atom. There are four inequivalent H sites. In the first H site, H(4) is bonded to three equivalent Zr(1) and two equivalent Fe(1) atoms to form HZr3Fe2 trigonal bipyramids that share corners with six equivalent H(2)Zr4 tetrahedra, corners with two equivalent H(4)Zr3Fe2 trigonal bipyramids, edges with three equivalent H(1)Zr4 tetrahedra, and edges with six equivalent H(3)Zr3Fe tetrahedra. In the second H site, H(1) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form HZr4 tetrahedra that share corners with two equivalent H(3)Zr3Fe tetrahedra, corners with four equivalent H(1)Zr4 tetrahedra, corners with four equivalent H(2)Zr4 tetrahedra, edges with two equivalent H(3)Zr3Fe tetrahedra, edges with two equivalent H(2)Zr4 tetrahedra, and  an edgeedge with one H(4)Zr3Fe2 trigonal bipyramid. In the third H site, H(2) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form HZr4 tetrahedra that share corners with four equivalent H(3)Zr3Fe tetrahedra, corners with four equivalent H(1)Zr4 tetrahedra, corners with four equivalent H(2)Zr4 tetrahedra, corners with two equivalent H(4)Zr3Fe2 trigonal bipyramids,  an edgeedge with one H(3)Zr3Fe tetrahedra, and edges with two equivalent H(1)Zr4 tetrahedra. In the fourth H site, H(3) is bonded to one Zr(2), two equivalent Zr(1), and one Fe(1) atom to form distorted HZr3Fe tetrahedra that share corners with two equivalent H(1)Zr4 tetrahedra, corners with four equivalent H(3)Zr3Fe tetrahedra, corners with four equivalent H(2)Zr4 tetrahedra,  an edgeedge with one H(2)Zr4 tetrahedra, edges with two equivalent H(1)Zr4 tetrahedra, and edges with two equivalent H(4)Zr3Fe2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Zr6Al2FeH10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.128
_cell_length_b   8.128
_cell_length_c   7.167
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   410.054
_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
  Zr  Zr0  1  0.741  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.741  0.000  1.0
  Zr  Zr2  1  0.741  0.000  0.500  1.0
  Zr  Zr3  1  0.259  0.259  0.000  1.0
  Zr  Zr4  1  0.000  0.741  0.500  1.0
  Zr  Zr5  1  0.259  0.259  0.500  1.0
  Zr  Zr6  1  0.426  0.049  0.250  1.0
  Zr  Zr7  1  0.951  0.377  0.250  1.0
  Zr  Zr8  1  0.049  0.426  0.750  1.0
  Zr  Zr9  1  0.623  0.574  0.250  1.0
  Zr  Zr10  1  0.377  0.951  0.750  1.0
  Zr  Zr11  1  0.574  0.623  0.750  1.0
  Al  Al12  1  0.333  0.667  0.053  1.0
  Al  Al13  1  0.333  0.667  0.447  1.0
  Al  Al14  1  0.667  0.333  0.947  1.0
  Al  Al15  1  0.667  0.333  0.553  1.0
  Fe  Fe16  1  0.000  0.000  0.250  1.0
  Fe  Fe17  1  0.000  0.000  0.750  1.0
  H  H18  1  0.283  0.000  0.000  1.0
  H  H19  1  0.000  0.283  0.000  1.0
  H  H20  1  0.283  0.000  0.500  1.0
  H  H21  1  0.717  0.717  0.000  1.0
  H  H22  1  0.000  0.283  0.500  1.0
  H  H23  1  0.717  0.717  0.500  1.0
  H  H24  1  0.409  0.291  0.250  1.0
  H  H25  1  0.709  0.117  0.250  1.0
  H  H26  1  0.291  0.409  0.750  1.0
  H  H27  1  0.883  0.591  0.250  1.0
  H  H28  1  0.117  0.709  0.750  1.0
  H  H29  1  0.591  0.883  0.750  1.0
  H  H30  1  0.116  0.236  0.250  1.0
  H  H31  1  0.764  0.880  0.250  1.0
  H  H32  1  0.236  0.116  0.750  1.0
  H  H33  1  0.120  0.884  0.250  1.0
  H  H34  1  0.880  0.764  0.750  1.0
  H  H35  1  0.884  0.120  0.750  1.0
  H  H36  1  0.000  0.000  0.000  1.0
  H  H37  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Zr6FeAl2H10 crystallizes in the hexagonal P-62c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to two equivalent Al(1), one H(4), two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to four equivalent Al(1), one H(3), two equivalent H(1), and two equivalent H(2) atoms. Fe(1) is bonded to two equivalent H(4) and three equivalent H(3) atoms to form corner-sharing FeH5 trigonal bipyramids. Al(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), six equivalent Zr(2), and one Al(1) atom. There are four inequivalent H sites. In the first H site, H(4) is bonded to three equivalent Zr(1) and two equivalent Fe(1) atoms to form HZr3Fe2 trigonal bipyramids that share corners with six equivalent H(2)Zr4 tetrahedra, corners with two equivalent H(4)Zr3Fe2 trigonal bipyramids, edges with three equivalent H(1)Zr4 tetrahedra, and edges with six equivalent H(3)Zr3Fe tetrahedra. In the second H site, H(1) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form HZr4 tetrahedra that share corners with two equivalent H(3)Zr3Fe tetrahedra, corners with four equivalent H(1)Zr4 tetrahedra, corners with four equivalent H(2)Zr4 tetrahedra, edges with two equivalent H(3)Zr3Fe tetrahedra, edges with two equivalent H(2)Zr4 tetrahedra, and  an edgeedge with one H(4)Zr3Fe2 trigonal bipyramid. In the third H site, H(2) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form HZr4 tetrahedra that share corners with four equivalent H(3)Zr3Fe tetrahedra, corners with four equivalent H(1)Zr4 tetrahedra, corners with four equivalent H(2)Zr4 tetrahedra, corners with two equivalent H(4)Zr3Fe2 trigonal bipyramids,  an edgeedge with one H(3)Zr3Fe tetrahedra, and edges with two equivalent H(1)Zr4 tetrahedra. In the fourth H site, H(3) is bonded to one Zr(2), two equivalent Zr(1), and one Fe(1) atom to form distorted HZr3Fe tetrahedra that share corners with two equivalent H(1)Zr4 tetrahedra, corners with four equivalent H(3)Zr3Fe tetrahedra, corners with four equivalent H(2)Zr4 tetrahedra,  an edgeedge with one H(2)Zr4 tetrahedra, edges with two equivalent H(1)Zr4 tetrahedra, and edges with two equivalent H(4)Zr3Fe2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Zr6Al2FeH10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.128
_cell_length_b   8.128
_cell_length_c   7.167
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   410.054
_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
  Zr  Zr0  1  0.741  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.741  0.000  1.0
  Zr  Zr2  1  0.741  0.000  0.500  1.0
  Zr  Zr3  1  0.259  0.259  0.000  1.0
  Zr  Zr4  1  0.000  0.741  0.500  1.0
  Zr  Zr5  1  0.259  0.259  0.500  1.0
  Zr  Zr6  1  0.426  0.049  0.250  1.0
  Zr  Zr7  1  0.951  0.377  0.250  1.0
  Zr  Zr8  1  0.049  0.426  0.750  1.0
  Zr  Zr9  1  0.623  0.574  0.250  1.0
  Zr  Zr10  1  0.377  0.951  0.750  1.0
  Zr  Zr11  1  0.574  0.623  0.750  1.0
  Al  Al12  1  0.333  0.667  0.053  1.0
  Al  Al13  1  0.333  0.667  0.447  1.0
  Al  Al14  1  0.667  0.333  0.947  1.0
  Al  Al15  1  0.667  0.333  0.553  1.0
  Fe  Fe16  1  0.000  0.000  0.250  1.0
  Fe  Fe17  1  0.000  0.000  0.750  1.0
  H  H18  1  0.283  0.000  0.000  1.0
  H  H19  1  0.000  0.283  0.000  1.0
  H  H20  1  0.283  0.000  0.500  1.0
  H  H21  1  0.717  0.717  0.000  1.0
  H  H22  1  0.000  0.283  0.500  1.0
  H  H23  1  0.717  0.717  0.500  1.0
  H  H24  1  0.409  0.291  0.250  1.0
  H  H25  1  0.709  0.117  0.250  1.0
  H  H26  1  0.291  0.409  0.750  1.0
  H  H27  1  0.883  0.591  0.250  1.0
  H  H28  1  0.117  0.709  0.750  1.0
  H  H29  1  0.591  0.883  0.750  1.0
  H  H30  1  0.116  0.236  0.250  1.0
  H  H31  1  0.764  0.880  0.250  1.0
  H  H32  1  0.236  0.116  0.750  1.0
  H  H33  1  0.120  0.884  0.250  1.0
  H  H34  1  0.880  0.764  0.750  1.0
  H  H35  1  0.884  0.120  0.750  1.0
  H  H36  1  0.000  0.000  0.000  1.0
  H  H37  1  0.000  0.000  0.500  1.0
[/CIF]
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