The material structure described by LaFe5H2 crystallizes in the orthorhombic Cmmm space group. La(1) is bonded in a 4-coordinate geometry to four equivalent Fe(3), six equivalent Fe(2), and four equivalent H(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent Fe(3), four equivalent Fe(2), and two equivalent H(1) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to three equivalent La(1), two equivalent Fe(3), three equivalent Fe(2), and four equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to four equivalent La(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form distorted FeLa4Fe8 cuboctahedra that share corners with eight equivalent Fe(3)La4Fe8 cuboctahedra, corners with eight equivalent H(1)La2Fe2 tetrahedra, edges with two equivalent Fe(3)La4Fe8 cuboctahedra, edges with two equivalent H(1)La2Fe2 tetrahedra, faces with two equivalent Fe(3)La4Fe8 cuboctahedra, and faces with four equivalent H(1)La2Fe2 tetrahedra. H(1) is bonded to two equivalent La(1) and two equivalent Fe(1) atoms to form HLa2Fe2 tetrahedra that share corners with four equivalent Fe(3)La4Fe8 cuboctahedra, corners with six equivalent H(1)La2Fe2 tetrahedra,  an edgeedge with one Fe(3)La4Fe8 cuboctahedra,  an edgeedge with one H(1)La2Fe2 tetrahedra, and faces with two equivalent Fe(3)La4Fe8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaFe5H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.150
_cell_length_b   5.165
_cell_length_c   5.190
_cell_angle_alpha   119.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   96.507
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.337  0.673  1.0
  Fe  Fe4  1  0.000  0.663  0.327  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  H  H6  1  0.500  0.867  0.733  1.0
  H  H7  1  0.500  0.133  0.267  1.0
[/CIF]
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The material structure described by LaFe5H2 crystallizes in the orthorhombic Cmmm space group. La(1) is bonded in a 4-coordinate geometry to four equivalent Fe(3), six equivalent Fe(2), and four equivalent H(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent Fe(3), four equivalent Fe(2), and two equivalent H(1) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to three equivalent La(1), two equivalent Fe(3), three equivalent Fe(2), and four equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to four equivalent La(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form distorted FeLa4Fe8 cuboctahedra that share corners with eight equivalent Fe(3)La4Fe8 cuboctahedra, corners with eight equivalent H(1)La2Fe2 tetrahedra, edges with two equivalent Fe(3)La4Fe8 cuboctahedra, edges with two equivalent H(1)La2Fe2 tetrahedra, faces with two equivalent Fe(3)La4Fe8 cuboctahedra, and faces with four equivalent H(1)La2Fe2 tetrahedra. H(1) is bonded to two equivalent La(1) and two equivalent Fe(1) atoms to form HLa2Fe2 tetrahedra that share corners with four equivalent Fe(3)La4Fe8 cuboctahedra, corners with six equivalent H(1)La2Fe2 tetrahedra,  an edgeedge with one Fe(3)La4Fe8 cuboctahedra,  an edgeedge with one H(1)La2Fe2 tetrahedra, and faces with two equivalent Fe(3)La4Fe8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaFe5H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.150
_cell_length_b   5.165
_cell_length_c   5.190
_cell_angle_alpha   119.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   96.507
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.337  0.673  1.0
  Fe  Fe4  1  0.000  0.663  0.327  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  H  H6  1  0.500  0.867  0.733  1.0
  H  H7  1  0.500  0.133  0.267  1.0
[/CIF]
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