The crystal structure described by U2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(2), and six equivalent P(1) atoms. In the second U site, U(2) is bonded to six equivalent Fe(3) and six equivalent P(3) atoms to form distorted UFe6P6 cuboctahedra that share corners with six equivalent Fe(2)U2P4 tetrahedra, corners with six equivalent Fe(1)UP4 tetrahedra, edges with three equivalent Fe(2)U2P4 tetrahedra, and faces with two equivalent U(2)Fe6P6 cuboctahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one U(1), one P(2), one P(3), and two equivalent P(1) atoms to form distorted FeUP4 tetrahedra that share corners with two equivalent U(2)Fe6P6 cuboctahedra, corners with two equivalent Fe(2)U2P4 tetrahedra, corners with six equivalent Fe(1)UP4 tetrahedra, edges with two equivalent Fe(2)U2P4 tetrahedra, and faces with two equivalent Fe(2)U2P4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent U(1), two equivalent P(1), and two equivalent P(3) atoms to form distorted FeU2P4 tetrahedra that share corners with two equivalent U(2)Fe6P6 cuboctahedra, corners with two equivalent Fe(1)UP4 tetrahedra, corners with four equivalent Fe(2)U2P4 tetrahedra,  an edgeedge with one U(2)Fe6P6 cuboctahedra, edges with two equivalent Fe(2)U2P4 tetrahedra, edges with two equivalent Fe(1)UP4 tetrahedra, faces with two equivalent Fe(2)U2P4 tetrahedra, and faces with two equivalent Fe(1)UP4 tetrahedra. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one U(1), two equivalent U(2), two equivalent P(1), and two equivalent P(3) atoms. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one P(1), two equivalent P(2), 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 U(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to three equivalent Fe(1) and six equivalent Fe(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent U(2), one Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_U2Fe12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.979
_cell_length_b   8.979
_cell_length_c   3.635
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   253.812
_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
  U  U0  1  0.000  0.000  0.000  1.0
  U  U1  1  0.333  0.667  0.500  1.0
  Fe  Fe2  1  0.817  0.610  1.000  1.0
  Fe  Fe3  1  0.390  0.208  1.000  1.0
  Fe  Fe4  1  0.792  0.183  0.000  1.0
  Fe  Fe5  1  0.050  0.774  0.500  1.0
  Fe  Fe6  1  0.226  0.276  0.500  1.0
  Fe  Fe7  1  0.724  0.950  0.500  1.0
  Fe  Fe8  1  0.099  0.400  0.000  1.0
  Fe  Fe9  1  0.600  0.699  0.000  1.0
  Fe  Fe10  1  0.301  0.901  1.000  1.0
  Fe  Fe11  1  0.887  0.434  0.500  1.0
  Fe  Fe12  1  0.566  0.453  0.500  1.0
  Fe  Fe13  1  0.547  0.113  0.500  1.0
  P  P14  1  0.777  0.733  0.500  1.0
  P  P15  1  0.267  0.044  0.500  1.0
  P  P16  1  0.956  0.223  0.500  1.0
  P  P17  1  0.667  0.333  0.000  1.0
  P  P18  1  0.073  0.638  1.000  1.0
  P  P19  1  0.362  0.436  1.000  1.0
  P  P20  1  0.564  0.927  1.000  1.0
[/CIF]
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The crystal structure described by U2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(2), and six equivalent P(1) atoms. In the second U site, U(2) is bonded to six equivalent Fe(3) and six equivalent P(3) atoms to form distorted UFe6P6 cuboctahedra that share corners with six equivalent Fe(2)U2P4 tetrahedra, corners with six equivalent Fe(1)UP4 tetrahedra, edges with three equivalent Fe(2)U2P4 tetrahedra, and faces with two equivalent U(2)Fe6P6 cuboctahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one U(1), one P(2), one P(3), and two equivalent P(1) atoms to form distorted FeUP4 tetrahedra that share corners with two equivalent U(2)Fe6P6 cuboctahedra, corners with two equivalent Fe(2)U2P4 tetrahedra, corners with six equivalent Fe(1)UP4 tetrahedra, edges with two equivalent Fe(2)U2P4 tetrahedra, and faces with two equivalent Fe(2)U2P4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent U(1), two equivalent P(1), and two equivalent P(3) atoms to form distorted FeU2P4 tetrahedra that share corners with two equivalent U(2)Fe6P6 cuboctahedra, corners with two equivalent Fe(1)UP4 tetrahedra, corners with four equivalent Fe(2)U2P4 tetrahedra,  an edgeedge with one U(2)Fe6P6 cuboctahedra, edges with two equivalent Fe(2)U2P4 tetrahedra, edges with two equivalent Fe(1)UP4 tetrahedra, faces with two equivalent Fe(2)U2P4 tetrahedra, and faces with two equivalent Fe(1)UP4 tetrahedra. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one U(1), two equivalent U(2), two equivalent P(1), and two equivalent P(3) atoms. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one P(1), two equivalent P(2), 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 U(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to three equivalent Fe(1) and six equivalent Fe(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent U(2), one Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_U2Fe12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.979
_cell_length_b   8.979
_cell_length_c   3.635
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   253.812
_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
  U  U0  1  0.000  0.000  0.000  1.0
  U  U1  1  0.333  0.667  0.500  1.0
  Fe  Fe2  1  0.817  0.610  1.000  1.0
  Fe  Fe3  1  0.390  0.208  1.000  1.0
  Fe  Fe4  1  0.792  0.183  0.000  1.0
  Fe  Fe5  1  0.050  0.774  0.500  1.0
  Fe  Fe6  1  0.226  0.276  0.500  1.0
  Fe  Fe7  1  0.724  0.950  0.500  1.0
  Fe  Fe8  1  0.099  0.400  0.000  1.0
  Fe  Fe9  1  0.600  0.699  0.000  1.0
  Fe  Fe10  1  0.301  0.901  1.000  1.0
  Fe  Fe11  1  0.887  0.434  0.500  1.0
  Fe  Fe12  1  0.566  0.453  0.500  1.0
  Fe  Fe13  1  0.547  0.113  0.500  1.0
  P  P14  1  0.777  0.733  0.500  1.0
  P  P15  1  0.267  0.044  0.500  1.0
  P  P16  1  0.956  0.223  0.500  1.0
  P  P17  1  0.667  0.333  0.000  1.0
  P  P18  1  0.073  0.638  1.000  1.0
  P  P19  1  0.362  0.436  1.000  1.0
  P  P20  1  0.564  0.927  1.000  1.0
[/CIF]
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