The structure described by Nd2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), six equivalent Fe(3), and six equivalent P(2) atoms. In the second Nd site, Nd(2) is bonded in a 15-coordinate geometry to three equivalent Fe(3), six equivalent Fe(1), and six equivalent P(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Nd(1), two equivalent Nd(2), two equivalent P(1), and two equivalent P(2) atoms to form a mixture of distorted corner, face, and edge-sharing FeNd3P4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Nd(1), one P(1), one P(3), and two equivalent P(2) atoms. In the third Fe site, Fe(3) is bonded to one Nd(2), two equivalent Nd(1), two equivalent P(1), and two equivalent P(2) atoms to form a mixture of distorted corner, face, and edge-sharing FeNd3P4 tetrahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Nd(2), one Fe(2), two equivalent Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Nd(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Nd2Fe12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.179
_cell_length_b   9.178
_cell_length_c   3.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   269.027
_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
  Nd  Nd0  1  0.667  0.333  0.000  1.0
  Nd  Nd1  1  0.333  0.667  0.500  1.0
  Fe  Fe2  1  0.052  0.618  0.000  1.0
  Fe  Fe3  1  0.566  0.948  0.000  1.0
  Fe  Fe4  1  0.382  0.434  0.000  1.0
  Fe  Fe5  1  0.279  0.119  0.000  1.0
  Fe  Fe6  1  0.840  0.721  0.000  1.0
  Fe  Fe7  1  0.881  0.160  0.000  1.0
  Fe  Fe8  1  0.419  0.050  0.500  1.0
  Fe  Fe9  1  0.631  0.581  0.500  1.0
  Fe  Fe10  1  0.950  0.369  0.500  1.0
  Fe  Fe11  1  0.090  0.874  0.500  1.0
  Fe  Fe12  1  0.784  0.910  0.500  1.0
  Fe  Fe13  1  0.126  0.216  0.500  1.0
  P  P14  1  0.286  0.878  0.000  1.0
  P  P15  1  0.592  0.714  0.000  1.0
  P  P16  1  0.122  0.408  0.000  1.0
  P  P17  1  0.405  0.307  0.500  1.0
  P  P18  1  0.902  0.595  0.500  1.0
  P  P19  1  0.693  0.098  0.500  1.0
  P  P20  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Nd2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), six equivalent Fe(3), and six equivalent P(2) atoms. In the second Nd site, Nd(2) is bonded in a 15-coordinate geometry to three equivalent Fe(3), six equivalent Fe(1), and six equivalent P(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Nd(1), two equivalent Nd(2), two equivalent P(1), and two equivalent P(2) atoms to form a mixture of distorted corner, face, and edge-sharing FeNd3P4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Nd(1), one P(1), one P(3), and two equivalent P(2) atoms. In the third Fe site, Fe(3) is bonded to one Nd(2), two equivalent Nd(1), two equivalent P(1), and two equivalent P(2) atoms to form a mixture of distorted corner, face, and edge-sharing FeNd3P4 tetrahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Nd(2), one Fe(2), two equivalent Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Nd(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Nd2Fe12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.179
_cell_length_b   9.178
_cell_length_c   3.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   269.027
_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
  Nd  Nd0  1  0.667  0.333  0.000  1.0
  Nd  Nd1  1  0.333  0.667  0.500  1.0
  Fe  Fe2  1  0.052  0.618  0.000  1.0
  Fe  Fe3  1  0.566  0.948  0.000  1.0
  Fe  Fe4  1  0.382  0.434  0.000  1.0
  Fe  Fe5  1  0.279  0.119  0.000  1.0
  Fe  Fe6  1  0.840  0.721  0.000  1.0
  Fe  Fe7  1  0.881  0.160  0.000  1.0
  Fe  Fe8  1  0.419  0.050  0.500  1.0
  Fe  Fe9  1  0.631  0.581  0.500  1.0
  Fe  Fe10  1  0.950  0.369  0.500  1.0
  Fe  Fe11  1  0.090  0.874  0.500  1.0
  Fe  Fe12  1  0.784  0.910  0.500  1.0
  Fe  Fe13  1  0.126  0.216  0.500  1.0
  P  P14  1  0.286  0.878  0.000  1.0
  P  P15  1  0.592  0.714  0.000  1.0
  P  P16  1  0.122  0.408  0.000  1.0
  P  P17  1  0.405  0.307  0.500  1.0
  P  P18  1  0.902  0.595  0.500  1.0
  P  P19  1  0.693  0.098  0.500  1.0
  P  P20  1  0.000  0.000  0.000  1.0
[/CIF]
.