The crystal structure described by Zr6Fe16Si7 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Si(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Si(2) atoms. In the second Fe site, Fe(1) is bonded in a 13-coordinate geometry to three equivalent Zr(1), three equivalent Fe(1), three equivalent Fe(2), one Si(1), and three equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(2) is bonded to four equivalent Zr(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of face and corner-sharing SiZr4Fe8 cuboctahedra. In the second Si site, Si(1) is bonded in a body-centered cubic geometry to eight equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6Fe16Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.091
_cell_length_b   8.091
_cell_length_c   8.091
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   374.481
_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
  Zr  Zr0  1  0.708  0.708  0.292  1.0
  Zr  Zr1  1  0.292  0.708  0.292  1.0
  Zr  Zr2  1  0.708  0.292  0.292  1.0
  Zr  Zr3  1  0.292  0.292  0.708  1.0
  Zr  Zr4  1  0.708  0.292  0.708  1.0
  Zr  Zr5  1  0.292  0.708  0.708  1.0
  Fe  Fe6  1  0.878  0.878  0.367  1.0
  Fe  Fe7  1  0.878  0.367  0.878  1.0
  Fe  Fe8  1  0.367  0.878  0.878  1.0
  Fe  Fe9  1  0.878  0.878  0.878  1.0
  Fe  Fe10  1  0.122  0.122  0.633  1.0
  Fe  Fe11  1  0.122  0.633  0.122  1.0
  Fe  Fe12  1  0.633  0.122  0.122  1.0
  Fe  Fe13  1  0.122  0.122  0.122  1.0
  Fe  Fe14  1  0.676  0.676  0.971  1.0
  Fe  Fe15  1  0.676  0.971  0.676  1.0
  Fe  Fe16  1  0.971  0.676  0.676  1.0
  Fe  Fe17  1  0.676  0.676  0.676  1.0
  Fe  Fe18  1  0.324  0.324  0.029  1.0
  Fe  Fe19  1  0.324  0.029  0.324  1.0
  Fe  Fe20  1  0.029  0.324  0.324  1.0
  Fe  Fe21  1  0.324  0.324  0.324  1.0
  Si  Si22  1  0.000  0.000  0.000  1.0
  Si  Si23  1  0.000  0.000  0.500  1.0
  Si  Si24  1  0.500  0.000  0.500  1.0
  Si  Si25  1  0.000  0.500  0.500  1.0
  Si  Si26  1  0.500  0.500  0.000  1.0
  Si  Si27  1  0.000  0.500  0.000  1.0
  Si  Si28  1  0.500  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Zr6Fe16Si7 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Si(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Si(2) atoms. In the second Fe site, Fe(1) is bonded in a 13-coordinate geometry to three equivalent Zr(1), three equivalent Fe(1), three equivalent Fe(2), one Si(1), and three equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(2) is bonded to four equivalent Zr(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of face and corner-sharing SiZr4Fe8 cuboctahedra. In the second Si site, Si(1) is bonded in a body-centered cubic geometry to eight equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6Fe16Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.091
_cell_length_b   8.091
_cell_length_c   8.091
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   374.481
_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
  Zr  Zr0  1  0.708  0.708  0.292  1.0
  Zr  Zr1  1  0.292  0.708  0.292  1.0
  Zr  Zr2  1  0.708  0.292  0.292  1.0
  Zr  Zr3  1  0.292  0.292  0.708  1.0
  Zr  Zr4  1  0.708  0.292  0.708  1.0
  Zr  Zr5  1  0.292  0.708  0.708  1.0
  Fe  Fe6  1  0.878  0.878  0.367  1.0
  Fe  Fe7  1  0.878  0.367  0.878  1.0
  Fe  Fe8  1  0.367  0.878  0.878  1.0
  Fe  Fe9  1  0.878  0.878  0.878  1.0
  Fe  Fe10  1  0.122  0.122  0.633  1.0
  Fe  Fe11  1  0.122  0.633  0.122  1.0
  Fe  Fe12  1  0.633  0.122  0.122  1.0
  Fe  Fe13  1  0.122  0.122  0.122  1.0
  Fe  Fe14  1  0.676  0.676  0.971  1.0
  Fe  Fe15  1  0.676  0.971  0.676  1.0
  Fe  Fe16  1  0.971  0.676  0.676  1.0
  Fe  Fe17  1  0.676  0.676  0.676  1.0
  Fe  Fe18  1  0.324  0.324  0.029  1.0
  Fe  Fe19  1  0.324  0.029  0.324  1.0
  Fe  Fe20  1  0.029  0.324  0.324  1.0
  Fe  Fe21  1  0.324  0.324  0.324  1.0
  Si  Si22  1  0.000  0.000  0.000  1.0
  Si  Si23  1  0.000  0.000  0.500  1.0
  Si  Si24  1  0.500  0.000  0.500  1.0
  Si  Si25  1  0.000  0.500  0.500  1.0
  Si  Si26  1  0.500  0.500  0.000  1.0
  Si  Si27  1  0.000  0.500  0.000  1.0
  Si  Si28  1  0.500  0.000  0.000  1.0
[/CIF]
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