The crystal structure described by Hf3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 10-coordinate geometry to four equivalent Fe(1), two equivalent Si(2), and four equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded in a 9-coordinate geometry to four equivalent Fe(1), two equivalent Si(1), and three equivalent Si(2) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Hf(2), four equivalent Hf(1), one Si(2), and three equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Hf(2), four equivalent Hf(1), three equivalent Fe(1), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Hf(2), four equivalent Hf(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3Fe2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.854
_cell_length_b   5.317
_cell_length_c   12.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.247
_symmetry_Int_Tables_number   1
_cell_volume   245.551
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.078  0.156  0.387  1.0
  Hf  Hf1  1  0.922  0.844  0.613  1.0
  Hf  Hf2  1  0.078  0.156  0.113  1.0
  Hf  Hf3  1  0.922  0.844  0.887  1.0
  Hf  Hf4  1  0.363  0.726  0.250  1.0
  Hf  Hf5  1  0.637  0.274  0.750  1.0
  Fe  Fe6  1  0.220  0.439  0.918  1.0
  Fe  Fe7  1  0.780  0.561  0.082  1.0
  Fe  Fe8  1  0.220  0.439  0.582  1.0
  Fe  Fe9  1  0.780  0.561  0.418  1.0
  Si  Si10  1  0.388  0.777  0.458  1.0
  Si  Si11  1  0.612  0.223  0.542  1.0
  Si  Si12  1  0.388  0.777  0.042  1.0
  Si  Si13  1  0.612  0.223  0.958  1.0
  Si  Si14  1  0.664  0.327  0.250  1.0
  Si  Si15  1  0.336  0.673  0.750  1.0
[/CIF]
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The crystal structure described by Hf3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 10-coordinate geometry to four equivalent Fe(1), two equivalent Si(2), and four equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded in a 9-coordinate geometry to four equivalent Fe(1), two equivalent Si(1), and three equivalent Si(2) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Hf(2), four equivalent Hf(1), one Si(2), and three equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Hf(2), four equivalent Hf(1), three equivalent Fe(1), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Hf(2), four equivalent Hf(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3Fe2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.854
_cell_length_b   5.317
_cell_length_c   12.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.247
_symmetry_Int_Tables_number   1
_cell_volume   245.551
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.078  0.156  0.387  1.0
  Hf  Hf1  1  0.922  0.844  0.613  1.0
  Hf  Hf2  1  0.078  0.156  0.113  1.0
  Hf  Hf3  1  0.922  0.844  0.887  1.0
  Hf  Hf4  1  0.363  0.726  0.250  1.0
  Hf  Hf5  1  0.637  0.274  0.750  1.0
  Fe  Fe6  1  0.220  0.439  0.918  1.0
  Fe  Fe7  1  0.780  0.561  0.082  1.0
  Fe  Fe8  1  0.220  0.439  0.582  1.0
  Fe  Fe9  1  0.780  0.561  0.418  1.0
  Si  Si10  1  0.388  0.777  0.458  1.0
  Si  Si11  1  0.612  0.223  0.542  1.0
  Si  Si12  1  0.388  0.777  0.042  1.0
  Si  Si13  1  0.612  0.223  0.958  1.0
  Si  Si14  1  0.664  0.327  0.250  1.0
  Si  Si15  1  0.336  0.673  0.750  1.0
[/CIF]
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