The material structure described by CsMgH3 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to one H(3), two equivalent H(1), two equivalent H(5), three equivalent H(4), and four equivalent H(2) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent H(2), two equivalent H(3), two equivalent H(4), and four equivalent H(5) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one H(3), one H(4), two equivalent H(1), and two equivalent H(5) atoms to form a mixture of corner and face-sharing MgH6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(4) atoms to form distorted face-sharing MgH6 octahedra. There are five inequivalent H sites. In the first H site, H(1) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Mg(2), and two equivalent Mg(1) atoms. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Cs(2), four equivalent Cs(1), and one Mg(2) atom. In the third H site, H(3) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mg(1) atoms. In the fourth H site, H(4) is bonded in a distorted L-shaped geometry to one Cs(2), three equivalent Cs(1), one Mg(1), and one Mg(2) atom. In the fifth H site, H(5) is bonded in a linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMgH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.117
_cell_length_b   8.528
_cell_length_c   9.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   519.166
_cell_formula_units_Z   6
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
  Cs  Cs0  1  0.500  0.662  0.277  1.0
  Cs  Cs1  1  0.500  0.180  0.500  1.0
  Cs  Cs2  1  0.000  0.338  0.777  1.0
  Cs  Cs3  1  0.000  0.820  0.000  1.0
  Cs  Cs4  1  0.000  0.338  0.223  1.0
  Cs  Cs5  1  0.500  0.662  0.723  1.0
  Mg  Mg6  1  0.500  0.073  0.139  1.0
  Mg  Mg7  1  0.500  0.365  0.000  1.0
  Mg  Mg8  1  0.000  0.927  0.639  1.0
  Mg  Mg9  1  0.500  0.073  0.861  1.0
  Mg  Mg10  1  0.000  0.635  0.500  1.0
  Mg  Mg11  1  0.000  0.927  0.361  1.0
  H  H12  1  0.800  0.833  0.500  1.0
  H  H13  1  0.700  0.167  0.000  1.0
  H  H14  1  0.734  0.505  0.000  1.0
  H  H15  1  0.234  0.495  0.500  1.0
  H  H16  1  0.766  0.495  0.500  1.0
  H  H17  1  0.266  0.505  0.000  1.0
  H  H18  1  0.500  0.905  0.000  1.0
  H  H19  1  0.000  0.707  0.697  1.0
  H  H20  1  0.000  0.095  0.500  1.0
  H  H21  1  0.500  0.293  0.197  1.0
  H  H22  1  0.000  0.707  0.303  1.0
  H  H23  1  0.300  0.167  0.000  1.0
  H  H24  1  0.750  0.000  0.250  1.0
  H  H25  1  0.500  0.293  0.803  1.0
  H  H26  1  0.200  0.833  0.500  1.0
  H  H27  1  0.250  0.000  0.250  1.0
  H  H28  1  0.750  0.000  0.750  1.0
  H  H29  1  0.250  0.000  0.750  1.0
[/CIF]
.
The material structure described by CsMgH3 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to one H(3), two equivalent H(1), two equivalent H(5), three equivalent H(4), and four equivalent H(2) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent H(2), two equivalent H(3), two equivalent H(4), and four equivalent H(5) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one H(3), one H(4), two equivalent H(1), and two equivalent H(5) atoms to form a mixture of corner and face-sharing MgH6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(4) atoms to form distorted face-sharing MgH6 octahedra. There are five inequivalent H sites. In the first H site, H(1) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Mg(2), and two equivalent Mg(1) atoms. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Cs(2), four equivalent Cs(1), and one Mg(2) atom. In the third H site, H(3) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mg(1) atoms. In the fourth H site, H(4) is bonded in a distorted L-shaped geometry to one Cs(2), three equivalent Cs(1), one Mg(1), and one Mg(2) atom. In the fifth H site, H(5) is bonded in a linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMgH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.117
_cell_length_b   8.528
_cell_length_c   9.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   519.166
_cell_formula_units_Z   6
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
  Cs  Cs0  1  0.500  0.662  0.277  1.0
  Cs  Cs1  1  0.500  0.180  0.500  1.0
  Cs  Cs2  1  0.000  0.338  0.777  1.0
  Cs  Cs3  1  0.000  0.820  0.000  1.0
  Cs  Cs4  1  0.000  0.338  0.223  1.0
  Cs  Cs5  1  0.500  0.662  0.723  1.0
  Mg  Mg6  1  0.500  0.073  0.139  1.0
  Mg  Mg7  1  0.500  0.365  0.000  1.0
  Mg  Mg8  1  0.000  0.927  0.639  1.0
  Mg  Mg9  1  0.500  0.073  0.861  1.0
  Mg  Mg10  1  0.000  0.635  0.500  1.0
  Mg  Mg11  1  0.000  0.927  0.361  1.0
  H  H12  1  0.800  0.833  0.500  1.0
  H  H13  1  0.700  0.167  0.000  1.0
  H  H14  1  0.734  0.505  0.000  1.0
  H  H15  1  0.234  0.495  0.500  1.0
  H  H16  1  0.766  0.495  0.500  1.0
  H  H17  1  0.266  0.505  0.000  1.0
  H  H18  1  0.500  0.905  0.000  1.0
  H  H19  1  0.000  0.707  0.697  1.0
  H  H20  1  0.000  0.095  0.500  1.0
  H  H21  1  0.500  0.293  0.197  1.0
  H  H22  1  0.000  0.707  0.303  1.0
  H  H23  1  0.300  0.167  0.000  1.0
  H  H24  1  0.750  0.000  0.250  1.0
  H  H25  1  0.500  0.293  0.803  1.0
  H  H26  1  0.200  0.833  0.500  1.0
  H  H27  1  0.250  0.000  0.250  1.0
  H  H28  1  0.750  0.000  0.750  1.0
  H  H29  1  0.250  0.000  0.750  1.0
[/CIF]
.