The material described by Ce4(FeB2)3 crystallizes in the trigonal R-3m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 16-coordinate geometry to four equivalent Ce(2), three equivalent Fe(1), three equivalent Fe(2), and six equivalent B(1) atoms. In the second Ce site, Ce(2) is bonded in a 16-coordinate geometry to four equivalent Ce(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to six equivalent Ce(1), six equivalent Ce(2), and two equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to three equivalent Ce(1), three equivalent Ce(2), one Fe(1), and six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), two equivalent Fe(2), and three equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Ce4(FeB2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   5.264
_cell_length_c   7.821
_cell_angle_alpha   70.335
_cell_angle_beta   70.335
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   172.923
_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
  Ce  Ce0  1  0.263  0.263  0.211  1.0
  Ce  Ce1  1  0.737  0.737  0.789  1.0
  Ce  Ce2  1  0.404  0.404  0.789  1.0
  Ce  Ce3  1  0.596  0.596  0.211  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.114  0.114  0.658  1.0
  Fe  Fe6  1  0.886  0.886  0.342  1.0
  B  B7  1  0.169  0.831  0.500  1.0
  B  B8  1  0.831  0.500  0.500  1.0
  B  B9  1  0.500  0.169  0.500  1.0
  B  B10  1  0.169  0.500  0.500  1.0
  B  B11  1  0.500  0.831  0.500  1.0
  B  B12  1  0.831  0.169  0.500  1.0
[/CIF]
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The material described by Ce4(FeB2)3 crystallizes in the trigonal R-3m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 16-coordinate geometry to four equivalent Ce(2), three equivalent Fe(1), three equivalent Fe(2), and six equivalent B(1) atoms. In the second Ce site, Ce(2) is bonded in a 16-coordinate geometry to four equivalent Ce(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to six equivalent Ce(1), six equivalent Ce(2), and two equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to three equivalent Ce(1), three equivalent Ce(2), one Fe(1), and six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), two equivalent Fe(2), and three equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Ce4(FeB2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   5.264
_cell_length_c   7.821
_cell_angle_alpha   70.335
_cell_angle_beta   70.335
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   172.923
_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
  Ce  Ce0  1  0.263  0.263  0.211  1.0
  Ce  Ce1  1  0.737  0.737  0.789  1.0
  Ce  Ce2  1  0.404  0.404  0.789  1.0
  Ce  Ce3  1  0.596  0.596  0.211  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.114  0.114  0.658  1.0
  Fe  Fe6  1  0.886  0.886  0.342  1.0
  B  B7  1  0.169  0.831  0.500  1.0
  B  B8  1  0.831  0.500  0.500  1.0
  B  B9  1  0.500  0.169  0.500  1.0
  B  B10  1  0.169  0.500  0.500  1.0
  B  B11  1  0.500  0.831  0.500  1.0
  B  B12  1  0.831  0.169  0.500  1.0
[/CIF]
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