The material described by CaMgNiH4 crystallizes in the cubic P2_13 space group. Ca(1) is bonded in a hexagonal planar geometry to three equivalent H(1) and three equivalent H(2) atoms. Mg(1) is bonded in a 6-coordinate geometry to six equivalent H(1) atoms. Ni(1) is bonded in a tetrahedral geometry to one H(2) and three equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Mg(1), and one Ni(1) atom. In the second H site, H(2) is bonded to three equivalent Ca(1) and one Ni(1) atom to form corner-sharing HCa3Ni trigonal pyramids. is represented by the CIF card [CIF]
data_CaMgNiH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.721
_cell_length_b   6.721
_cell_length_c   6.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   303.660
_cell_formula_units_Z   4
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  0.673  0.827  0.173  1.0
  Ca  Ca1  1  0.827  0.173  0.673  1.0
  Ca  Ca2  1  0.173  0.673  0.827  1.0
  Ca  Ca3  1  0.327  0.327  0.327  1.0
  Mg  Mg4  1  0.338  0.162  0.838  1.0
  Mg  Mg5  1  0.162  0.838  0.338  1.0
  Mg  Mg6  1  0.838  0.338  0.162  1.0
  Mg  Mg7  1  0.662  0.662  0.662  1.0
  Ni  Ni8  1  0.953  0.547  0.453  1.0
  Ni  Ni9  1  0.547  0.453  0.953  1.0
  Ni  Ni10  1  0.453  0.953  0.547  1.0
  Ni  Ni11  1  0.047  0.047  0.047  1.0
  H  H12  1  0.450  0.436  0.738  1.0
  H  H13  1  0.950  0.064  0.262  1.0
  H  H14  1  0.550  0.936  0.762  1.0
  H  H15  1  0.064  0.262  0.950  1.0
  H  H16  1  0.762  0.550  0.936  1.0
  H  H17  1  0.262  0.950  0.064  1.0
  H  H18  1  0.436  0.738  0.450  1.0
  H  H19  1  0.738  0.450  0.436  1.0
  H  H20  1  0.936  0.762  0.550  1.0
  H  H21  1  0.564  0.238  0.050  1.0
  H  H22  1  0.238  0.050  0.564  1.0
  H  H23  1  0.050  0.564  0.238  1.0
  H  H24  1  0.910  0.910  0.910  1.0
  H  H25  1  0.590  0.090  0.410  1.0
  H  H26  1  0.410  0.590  0.090  1.0
  H  H27  1  0.090  0.410  0.590  1.0
[/CIF]
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The material described by CaMgNiH4 crystallizes in the cubic P2_13 space group. Ca(1) is bonded in a hexagonal planar geometry to three equivalent H(1) and three equivalent H(2) atoms. Mg(1) is bonded in a 6-coordinate geometry to six equivalent H(1) atoms. Ni(1) is bonded in a tetrahedral geometry to one H(2) and three equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Mg(1), and one Ni(1) atom. In the second H site, H(2) is bonded to three equivalent Ca(1) and one Ni(1) atom to form corner-sharing HCa3Ni trigonal pyramids. is represented by the CIF card [CIF]
data_CaMgNiH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.721
_cell_length_b   6.721
_cell_length_c   6.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   303.660
_cell_formula_units_Z   4
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  0.673  0.827  0.173  1.0
  Ca  Ca1  1  0.827  0.173  0.673  1.0
  Ca  Ca2  1  0.173  0.673  0.827  1.0
  Ca  Ca3  1  0.327  0.327  0.327  1.0
  Mg  Mg4  1  0.338  0.162  0.838  1.0
  Mg  Mg5  1  0.162  0.838  0.338  1.0
  Mg  Mg6  1  0.838  0.338  0.162  1.0
  Mg  Mg7  1  0.662  0.662  0.662  1.0
  Ni  Ni8  1  0.953  0.547  0.453  1.0
  Ni  Ni9  1  0.547  0.453  0.953  1.0
  Ni  Ni10  1  0.453  0.953  0.547  1.0
  Ni  Ni11  1  0.047  0.047  0.047  1.0
  H  H12  1  0.450  0.436  0.738  1.0
  H  H13  1  0.950  0.064  0.262  1.0
  H  H14  1  0.550  0.936  0.762  1.0
  H  H15  1  0.064  0.262  0.950  1.0
  H  H16  1  0.762  0.550  0.936  1.0
  H  H17  1  0.262  0.950  0.064  1.0
  H  H18  1  0.436  0.738  0.450  1.0
  H  H19  1  0.738  0.450  0.436  1.0
  H  H20  1  0.936  0.762  0.550  1.0
  H  H21  1  0.564  0.238  0.050  1.0
  H  H22  1  0.238  0.050  0.564  1.0
  H  H23  1  0.050  0.564  0.238  1.0
  H  H24  1  0.910  0.910  0.910  1.0
  H  H25  1  0.590  0.090  0.410  1.0
  H  H26  1  0.410  0.590  0.090  1.0
  H  H27  1  0.090  0.410  0.590  1.0
[/CIF]
.