The material structure described by Ca4Mg4Fe3H22 crystallizes in the cubic P-43m space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent H(3) and six equivalent H(1) atoms. Mg(1) is bonded in a 4-coordinate geometry to one H(3) and three equivalent H(2) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent H(2) and four equivalent H(1) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one Fe(1) atom. In the second H site, H(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(1) atom. In the third H site, H(3) is bonded to three equivalent Ca(1) and one Mg(1) atom to form distorted edge-sharing HCa3Mg tetrahedra. is represented by the CIF card [CIF]
data_Ca4Mg4Fe3H22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.685
_cell_length_b   6.685
_cell_length_c   6.685
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.786
_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  0.291  0.291  0.709  1.0
  Ca  Ca1  1  0.291  0.709  0.291  1.0
  Ca  Ca2  1  0.709  0.291  0.291  1.0
  Ca  Ca3  1  0.709  0.709  0.709  1.0
  Mg  Mg4  1  0.788  0.788  0.212  1.0
  Mg  Mg5  1  0.788  0.212  0.788  1.0
  Mg  Mg6  1  0.212  0.788  0.788  1.0
  Mg  Mg7  1  0.212  0.212  0.212  1.0
  Fe  Fe8  1  0.000  0.000  0.500  1.0
  Fe  Fe9  1  0.000  0.500  0.000  1.0
  Fe  Fe10  1  0.500  0.000  0.000  1.0
  H  H11  1  0.000  0.500  0.237  1.0
  H  H12  1  0.500  0.763  0.000  1.0
  H  H13  1  0.763  0.000  0.500  1.0
  H  H14  1  0.000  0.763  0.500  1.0
  H  H15  1  0.500  0.000  0.237  1.0
  H  H16  1  0.763  0.500  0.000  1.0
  H  H17  1  0.000  0.500  0.763  1.0
  H  H18  1  0.500  0.237  0.000  1.0
  H  H19  1  0.000  0.237  0.500  1.0
  H  H20  1  0.500  0.000  0.763  1.0
  H  H21  1  0.237  0.000  0.500  1.0
  H  H22  1  0.237  0.500  0.000  1.0
  H  H23  1  0.000  0.000  0.264  1.0
  H  H24  1  0.000  0.736  0.000  1.0
  H  H25  1  0.736  0.000  0.000  1.0
  H  H26  1  0.000  0.000  0.736  1.0
  H  H27  1  0.000  0.264  0.000  1.0
  H  H28  1  0.264  0.000  0.000  1.0
  H  H29  1  0.627  0.627  0.373  1.0
  H  H30  1  0.627  0.373  0.627  1.0
  H  H31  1  0.373  0.627  0.627  1.0
  H  H32  1  0.373  0.373  0.373  1.0
[/CIF]
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The material structure described by Ca4Mg4Fe3H22 crystallizes in the cubic P-43m space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent H(3) and six equivalent H(1) atoms. Mg(1) is bonded in a 4-coordinate geometry to one H(3) and three equivalent H(2) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent H(2) and four equivalent H(1) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one Fe(1) atom. In the second H site, H(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(1) atom. In the third H site, H(3) is bonded to three equivalent Ca(1) and one Mg(1) atom to form distorted edge-sharing HCa3Mg tetrahedra. is represented by the CIF card [CIF]
data_Ca4Mg4Fe3H22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.685
_cell_length_b   6.685
_cell_length_c   6.685
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.786
_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  0.291  0.291  0.709  1.0
  Ca  Ca1  1  0.291  0.709  0.291  1.0
  Ca  Ca2  1  0.709  0.291  0.291  1.0
  Ca  Ca3  1  0.709  0.709  0.709  1.0
  Mg  Mg4  1  0.788  0.788  0.212  1.0
  Mg  Mg5  1  0.788  0.212  0.788  1.0
  Mg  Mg6  1  0.212  0.788  0.788  1.0
  Mg  Mg7  1  0.212  0.212  0.212  1.0
  Fe  Fe8  1  0.000  0.000  0.500  1.0
  Fe  Fe9  1  0.000  0.500  0.000  1.0
  Fe  Fe10  1  0.500  0.000  0.000  1.0
  H  H11  1  0.000  0.500  0.237  1.0
  H  H12  1  0.500  0.763  0.000  1.0
  H  H13  1  0.763  0.000  0.500  1.0
  H  H14  1  0.000  0.763  0.500  1.0
  H  H15  1  0.500  0.000  0.237  1.0
  H  H16  1  0.763  0.500  0.000  1.0
  H  H17  1  0.000  0.500  0.763  1.0
  H  H18  1  0.500  0.237  0.000  1.0
  H  H19  1  0.000  0.237  0.500  1.0
  H  H20  1  0.500  0.000  0.763  1.0
  H  H21  1  0.237  0.000  0.500  1.0
  H  H22  1  0.237  0.500  0.000  1.0
  H  H23  1  0.000  0.000  0.264  1.0
  H  H24  1  0.000  0.736  0.000  1.0
  H  H25  1  0.736  0.000  0.000  1.0
  H  H26  1  0.000  0.000  0.736  1.0
  H  H27  1  0.000  0.264  0.000  1.0
  H  H28  1  0.264  0.000  0.000  1.0
  H  H29  1  0.627  0.627  0.373  1.0
  H  H30  1  0.627  0.373  0.627  1.0
  H  H31  1  0.373  0.627  0.627  1.0
  H  H32  1  0.373  0.373  0.373  1.0
[/CIF]
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