The material structure described by Zr3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(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 Zr site, Zr(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 Zr(2), four equivalent Zr(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 Zr(2), four equivalent Zr(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 Zr(2), four equivalent Zr(1), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Zr3Fe2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   5.403
_cell_length_c   12.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   138.120
_symmetry_Int_Tables_number   1
_cell_volume   252.919
_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
  Zr  Zr0  1  0.923  0.077  0.386  1.0
  Zr  Zr1  1  0.077  0.923  0.614  1.0
  Zr  Zr2  1  0.923  0.077  0.114  1.0
  Zr  Zr3  1  0.077  0.923  0.886  1.0
  Zr  Zr4  1  0.636  0.364  0.250  1.0
  Zr  Zr5  1  0.364  0.636  0.750  1.0
  Fe  Fe6  1  0.780  0.220  0.919  1.0
  Fe  Fe7  1  0.220  0.780  0.081  1.0
  Fe  Fe8  1  0.780  0.220  0.581  1.0
  Fe  Fe9  1  0.220  0.780  0.419  1.0
  Si  Si10  1  0.614  0.386  0.459  1.0
  Si  Si11  1  0.386  0.614  0.541  1.0
  Si  Si12  1  0.614  0.386  0.041  1.0
  Si  Si13  1  0.386  0.614  0.959  1.0
  Si  Si14  1  0.333  0.667  0.250  1.0
  Si  Si15  1  0.667  0.333  0.750  1.0
[/CIF]
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The material structure described by Zr3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(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 Zr site, Zr(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 Zr(2), four equivalent Zr(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 Zr(2), four equivalent Zr(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 Zr(2), four equivalent Zr(1), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Zr3Fe2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   5.403
_cell_length_c   12.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   138.120
_symmetry_Int_Tables_number   1
_cell_volume   252.919
_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
  Zr  Zr0  1  0.923  0.077  0.386  1.0
  Zr  Zr1  1  0.077  0.923  0.614  1.0
  Zr  Zr2  1  0.923  0.077  0.114  1.0
  Zr  Zr3  1  0.077  0.923  0.886  1.0
  Zr  Zr4  1  0.636  0.364  0.250  1.0
  Zr  Zr5  1  0.364  0.636  0.750  1.0
  Fe  Fe6  1  0.780  0.220  0.919  1.0
  Fe  Fe7  1  0.220  0.780  0.081  1.0
  Fe  Fe8  1  0.780  0.220  0.581  1.0
  Fe  Fe9  1  0.220  0.780  0.419  1.0
  Si  Si10  1  0.614  0.386  0.459  1.0
  Si  Si11  1  0.386  0.614  0.541  1.0
  Si  Si12  1  0.614  0.386  0.041  1.0
  Si  Si13  1  0.386  0.614  0.959  1.0
  Si  Si14  1  0.333  0.667  0.250  1.0
  Si  Si15  1  0.667  0.333  0.750  1.0
[/CIF]
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