The material structure described by CaNi5H crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Ni(2), four equivalent Ni(3), and one H(1) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to two equivalent Ni(3) and one H(1) atom. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), two equivalent Ni(3), and four equivalent Ni(4) atoms. In the third Ni site, Ni(3) is bonded to four equivalent Ca(1), two equivalent Ni(1), two equivalent Ni(2), and four equivalent Ni(4) atoms to form distorted NiCa4Ni8 cuboctahedra that share corners with eight equivalent Ni(3)Ca4Ni8 cuboctahedra, corners with three equivalent H(1)CaNi3 trigonal pyramids, edges with two equivalent Ni(3)Ca4Ni8 cuboctahedra, edges with two equivalent H(1)CaNi3 trigonal pyramids, faces with two equivalent Ni(3)Ca4Ni8 cuboctahedra, and  a faceface with one H(1)CaNi3 trigonal pyramid. In the fourth Ni site, Ni(4) is bonded in a single-bond geometry to two equivalent Ni(2), two equivalent Ni(3), and one H(1) atom. H(1) is bonded to one Ca(1), one Ni(1), and two equivalent Ni(4) atoms to form HCaNi3 trigonal pyramids that share corners with three equivalent Ni(3)Ca4Ni8 cuboctahedra, edges with two equivalent Ni(3)Ca4Ni8 cuboctahedra, and  a faceface with one Ni(3)Ca4Ni8 cuboctahedra. is represented by the CIF file [CIF]
data_CaNi5H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.972
_cell_length_b   4.972
_cell_length_c   3.975
_cell_angle_alpha   89.073
_cell_angle_beta   89.073
_cell_angle_gamma   60.922
_symmetry_Int_Tables_number   1
_cell_volume   85.859
_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  0.996  0.996  0.980  1.0
  Ni  Ni1  1  0.340  0.340  0.012  1.0
  Ni  Ni2  1  0.662  0.662  0.010  1.0
  Ni  Ni3  1  0.500  0.500  0.513  1.0
  Ni  Ni4  1  0.511  0.992  0.517  1.0
  Ni  Ni5  1  0.992  0.511  0.517  1.0
  H  H6  1  0.203  0.203  0.306  1.0
[/CIF]
.
The material structure described by CaNi5H crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Ni(2), four equivalent Ni(3), and one H(1) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to two equivalent Ni(3) and one H(1) atom. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), two equivalent Ni(3), and four equivalent Ni(4) atoms. In the third Ni site, Ni(3) is bonded to four equivalent Ca(1), two equivalent Ni(1), two equivalent Ni(2), and four equivalent Ni(4) atoms to form distorted NiCa4Ni8 cuboctahedra that share corners with eight equivalent Ni(3)Ca4Ni8 cuboctahedra, corners with three equivalent H(1)CaNi3 trigonal pyramids, edges with two equivalent Ni(3)Ca4Ni8 cuboctahedra, edges with two equivalent H(1)CaNi3 trigonal pyramids, faces with two equivalent Ni(3)Ca4Ni8 cuboctahedra, and  a faceface with one H(1)CaNi3 trigonal pyramid. In the fourth Ni site, Ni(4) is bonded in a single-bond geometry to two equivalent Ni(2), two equivalent Ni(3), and one H(1) atom. H(1) is bonded to one Ca(1), one Ni(1), and two equivalent Ni(4) atoms to form HCaNi3 trigonal pyramids that share corners with three equivalent Ni(3)Ca4Ni8 cuboctahedra, edges with two equivalent Ni(3)Ca4Ni8 cuboctahedra, and  a faceface with one Ni(3)Ca4Ni8 cuboctahedra. is represented by the CIF file [CIF]
data_CaNi5H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.972
_cell_length_b   4.972
_cell_length_c   3.975
_cell_angle_alpha   89.073
_cell_angle_beta   89.073
_cell_angle_gamma   60.922
_symmetry_Int_Tables_number   1
_cell_volume   85.859
_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  0.996  0.996  0.980  1.0
  Ni  Ni1  1  0.340  0.340  0.012  1.0
  Ni  Ni2  1  0.662  0.662  0.010  1.0
  Ni  Ni3  1  0.500  0.500  0.513  1.0
  Ni  Ni4  1  0.511  0.992  0.517  1.0
  Ni  Ni5  1  0.992  0.511  0.517  1.0
  H  H6  1  0.203  0.203  0.306  1.0
[/CIF]
.