The material structure described by Fe12Ge3As2 crystallizes in the trigonal R32 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to three equivalent Fe(4), two equivalent Ge(1), and two equivalent As(1) atoms. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to three equivalent Fe(4) and three equivalent Ge(1) atoms. In the third Fe site, Fe(3) is bonded in a trigonal bipyramidal geometry to three equivalent Ge(1) and two equivalent As(1) atoms. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to two equivalent Fe(2), two equivalent Fe(4), six equivalent Fe(1), two equivalent Ge(1), and two equivalent As(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to one Fe(3), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(1) atoms. As(1) is bonded in a 10-coordinate geometry to one Fe(3), three equivalent Fe(4), and six equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Fe12Ge3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.643
_cell_length_b   6.643
_cell_length_c   6.643
_cell_angle_alpha   62.032
_cell_angle_beta   62.032
_cell_angle_gamma   62.032
_symmetry_Int_Tables_number   1
_cell_volume   216.721
_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
  Fe  Fe0  1  0.024  0.725  0.496  1.0
  Fe  Fe1  1  0.496  0.024  0.725  1.0
  Fe  Fe2  1  0.725  0.496  0.024  1.0
  Fe  Fe3  1  0.504  0.275  0.976  1.0
  Fe  Fe4  1  0.976  0.504  0.275  1.0
  Fe  Fe5  1  0.275  0.976  0.504  1.0
  Fe  Fe6  1  0.115  0.115  0.115  1.0
  Fe  Fe7  1  0.885  0.885  0.885  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.240  0.760  0.000  1.0
  Fe  Fe10  1  0.000  0.240  0.760  1.0
  Fe  Fe11  1  0.760  0.000  0.240  1.0
  Ge  Ge12  1  0.500  0.847  0.153  1.0
  Ge  Ge13  1  0.153  0.500  0.847  1.0
  Ge  Ge14  1  0.847  0.153  0.500  1.0
  As  As15  1  0.646  0.646  0.646  1.0
  As  As16  1  0.354  0.354  0.354  1.0
[/CIF]
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The material structure described by Fe12Ge3As2 crystallizes in the trigonal R32 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to three equivalent Fe(4), two equivalent Ge(1), and two equivalent As(1) atoms. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to three equivalent Fe(4) and three equivalent Ge(1) atoms. In the third Fe site, Fe(3) is bonded in a trigonal bipyramidal geometry to three equivalent Ge(1) and two equivalent As(1) atoms. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to two equivalent Fe(2), two equivalent Fe(4), six equivalent Fe(1), two equivalent Ge(1), and two equivalent As(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to one Fe(3), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(1) atoms. As(1) is bonded in a 10-coordinate geometry to one Fe(3), three equivalent Fe(4), and six equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Fe12Ge3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.643
_cell_length_b   6.643
_cell_length_c   6.643
_cell_angle_alpha   62.032
_cell_angle_beta   62.032
_cell_angle_gamma   62.032
_symmetry_Int_Tables_number   1
_cell_volume   216.721
_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
  Fe  Fe0  1  0.024  0.725  0.496  1.0
  Fe  Fe1  1  0.496  0.024  0.725  1.0
  Fe  Fe2  1  0.725  0.496  0.024  1.0
  Fe  Fe3  1  0.504  0.275  0.976  1.0
  Fe  Fe4  1  0.976  0.504  0.275  1.0
  Fe  Fe5  1  0.275  0.976  0.504  1.0
  Fe  Fe6  1  0.115  0.115  0.115  1.0
  Fe  Fe7  1  0.885  0.885  0.885  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.240  0.760  0.000  1.0
  Fe  Fe10  1  0.000  0.240  0.760  1.0
  Fe  Fe11  1  0.760  0.000  0.240  1.0
  Ge  Ge12  1  0.500  0.847  0.153  1.0
  Ge  Ge13  1  0.153  0.500  0.847  1.0
  Ge  Ge14  1  0.847  0.153  0.500  1.0
  As  As15  1  0.646  0.646  0.646  1.0
  As  As16  1  0.354  0.354  0.354  1.0
[/CIF]
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