The material structure described by Zr(FeGe)6 crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to twelve equivalent Fe(1), two equivalent Ge(2), and six equivalent Ge(1) atoms to form distorted face-sharing ZrFe12Ge8 hexagonal bipyramids. Fe(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Fe(1), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Fe(1) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to one Zr(1), six equivalent Fe(1), and one Ge(2) atom. In the third Ge site, Ge(3) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Zr(FeGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   5.062
_cell_length_c   8.165
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   181.193
_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  1.000  1.000  1.000  1.0
  Fe  Fe1  1  0.500  0.000  0.250  1.0
  Fe  Fe2  1  0.500  0.500  0.250  1.0
  Fe  Fe3  1  1.000  0.500  0.250  1.0
  Fe  Fe4  1  0.500  0.500  0.750  1.0
  Fe  Fe5  1  0.000  0.500  0.750  1.0
  Fe  Fe6  1  0.500  1.000  0.750  1.0
  Ge  Ge7  1  0.333  0.667  0.000  1.0
  Ge  Ge8  1  0.667  0.333  0.000  1.0
  Ge  Ge9  1  0.000  0.000  0.343  1.0
  Ge  Ge10  1  0.667  0.333  0.500  1.0
  Ge  Ge11  1  0.333  0.667  0.500  1.0
  Ge  Ge12  1  1.000  0.000  0.657  1.0
[/CIF]
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The material structure described by Zr(FeGe)6 crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to twelve equivalent Fe(1), two equivalent Ge(2), and six equivalent Ge(1) atoms to form distorted face-sharing ZrFe12Ge8 hexagonal bipyramids. Fe(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Fe(1), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Fe(1) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to one Zr(1), six equivalent Fe(1), and one Ge(2) atom. In the third Ge site, Ge(3) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Zr(FeGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   5.062
_cell_length_c   8.165
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   181.193
_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  1.000  1.000  1.000  1.0
  Fe  Fe1  1  0.500  0.000  0.250  1.0
  Fe  Fe2  1  0.500  0.500  0.250  1.0
  Fe  Fe3  1  1.000  0.500  0.250  1.0
  Fe  Fe4  1  0.500  0.500  0.750  1.0
  Fe  Fe5  1  0.000  0.500  0.750  1.0
  Fe  Fe6  1  0.500  1.000  0.750  1.0
  Ge  Ge7  1  0.333  0.667  0.000  1.0
  Ge  Ge8  1  0.667  0.333  0.000  1.0
  Ge  Ge9  1  0.000  0.000  0.343  1.0
  Ge  Ge10  1  0.667  0.333  0.500  1.0
  Ge  Ge11  1  0.333  0.667  0.500  1.0
  Ge  Ge12  1  1.000  0.000  0.657  1.0
[/CIF]
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