The structure described by Zr4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to four equivalent Fe(1), one Si(2), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to four equivalent Fe(1), two equivalent Si(1), two equivalent Si(3), and three equivalent Si(4) atoms. Fe(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Fe(1), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms to form a mixture of distorted edge, face, and corner-sharing FeZr4Fe2Si6 cuboctahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one Zr(1), four equivalent Fe(1), and one Si(2) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent Fe(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(2), and four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Zr4Fe4Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.591
_cell_length_b   9.591
_cell_length_c   9.591
_cell_angle_alpha   93.870
_cell_angle_beta   93.870
_cell_angle_gamma   149.880
_symmetry_Int_Tables_number   1
_cell_volume   427.484
_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  0.697  0.500  0.197  1.0
  Zr  Zr1  1  0.500  0.697  0.197  1.0
  Zr  Zr2  1  0.500  0.303  0.803  1.0
  Zr  Zr3  1  0.303  0.500  0.803  1.0
  Zr  Zr4  1  0.862  0.862  0.725  1.0
  Zr  Zr5  1  0.138  0.862  0.000  1.0
  Zr  Zr6  1  0.862  0.138  0.000  1.0
  Zr  Zr7  1  0.138  0.138  0.275  1.0
  Fe  Fe8  1  0.102  0.898  0.500  1.0
  Fe  Fe9  1  0.898  0.398  0.795  1.0
  Fe  Fe10  1  0.602  0.102  0.205  1.0
  Fe  Fe11  1  0.102  0.602  0.205  1.0
  Fe  Fe12  1  0.602  0.398  0.500  1.0
  Fe  Fe13  1  0.398  0.898  0.795  1.0
  Fe  Fe14  1  0.898  0.102  0.500  1.0
  Fe  Fe15  1  0.398  0.602  0.500  1.0
  Si  Si16  1  0.750  0.750  1.000  1.0
  Si  Si17  1  0.250  0.250  0.000  1.0
  Si  Si18  1  0.091  0.500  0.591  1.0
  Si  Si19  1  0.500  0.091  0.591  1.0
  Si  Si20  1  0.500  0.909  0.409  1.0
  Si  Si21  1  0.909  0.500  0.409  1.0
  Si  Si22  1  0.701  0.000  0.701  1.0
  Si  Si23  1  1.000  0.701  0.701  1.0
  Si  Si24  1  0.710  0.710  0.421  1.0
  Si  Si25  1  0.290  0.710  0.000  1.0
  Si  Si26  1  0.299  0.000  0.299  1.0
  Si  Si27  1  0.710  0.290  0.000  1.0
  Si  Si28  1  0.290  0.290  0.579  1.0
  Si  Si29  1  0.000  0.299  0.299  1.0
[/CIF]
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The structure described by Zr4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to four equivalent Fe(1), one Si(2), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to four equivalent Fe(1), two equivalent Si(1), two equivalent Si(3), and three equivalent Si(4) atoms. Fe(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Fe(1), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms to form a mixture of distorted edge, face, and corner-sharing FeZr4Fe2Si6 cuboctahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one Zr(1), four equivalent Fe(1), and one Si(2) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent Fe(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(2), and four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Zr4Fe4Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.591
_cell_length_b   9.591
_cell_length_c   9.591
_cell_angle_alpha   93.870
_cell_angle_beta   93.870
_cell_angle_gamma   149.880
_symmetry_Int_Tables_number   1
_cell_volume   427.484
_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  0.697  0.500  0.197  1.0
  Zr  Zr1  1  0.500  0.697  0.197  1.0
  Zr  Zr2  1  0.500  0.303  0.803  1.0
  Zr  Zr3  1  0.303  0.500  0.803  1.0
  Zr  Zr4  1  0.862  0.862  0.725  1.0
  Zr  Zr5  1  0.138  0.862  0.000  1.0
  Zr  Zr6  1  0.862  0.138  0.000  1.0
  Zr  Zr7  1  0.138  0.138  0.275  1.0
  Fe  Fe8  1  0.102  0.898  0.500  1.0
  Fe  Fe9  1  0.898  0.398  0.795  1.0
  Fe  Fe10  1  0.602  0.102  0.205  1.0
  Fe  Fe11  1  0.102  0.602  0.205  1.0
  Fe  Fe12  1  0.602  0.398  0.500  1.0
  Fe  Fe13  1  0.398  0.898  0.795  1.0
  Fe  Fe14  1  0.898  0.102  0.500  1.0
  Fe  Fe15  1  0.398  0.602  0.500  1.0
  Si  Si16  1  0.750  0.750  1.000  1.0
  Si  Si17  1  0.250  0.250  0.000  1.0
  Si  Si18  1  0.091  0.500  0.591  1.0
  Si  Si19  1  0.500  0.091  0.591  1.0
  Si  Si20  1  0.500  0.909  0.409  1.0
  Si  Si21  1  0.909  0.500  0.409  1.0
  Si  Si22  1  0.701  0.000  0.701  1.0
  Si  Si23  1  1.000  0.701  0.701  1.0
  Si  Si24  1  0.710  0.710  0.421  1.0
  Si  Si25  1  0.290  0.710  0.000  1.0
  Si  Si26  1  0.299  0.000  0.299  1.0
  Si  Si27  1  0.710  0.290  0.000  1.0
  Si  Si28  1  0.290  0.290  0.579  1.0
  Si  Si29  1  0.000  0.299  0.299  1.0
[/CIF]
.