The compound described by Fe6BP crystallizes in the monoclinic C2 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to two equivalent B(1) and one P(1) atom. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one B(1) and two equivalent P(1) atoms. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent P(1) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent B(1) and two equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing FeB2P2 tetrahedra. In the fifth Fe site, Fe(5) is bonded in a 2-coordinate geometry to one B(1) and one P(1) atom. In the sixth Fe site, Fe(6) is bonded in a 2-coordinate geometry to one B(1) and one P(1) atom. B(1) is bonded in a 9-coordinate geometry to one Fe(2), one Fe(5), one Fe(6), two equivalent Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. P(1) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(5), one Fe(6), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe6BP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.318
_cell_length_b   6.637
_cell_length_c   6.512
_cell_angle_alpha   94.139
_cell_angle_beta   109.363
_cell_angle_gamma   71.018
_symmetry_Int_Tables_number   1
_cell_volume   166.353
_cell_formula_units_Z   2
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  0.069  0.398  0.035  1.0
  Fe  Fe1  1  0.433  0.602  0.965  1.0
  Fe  Fe2  1  0.969  0.944  0.385  1.0
  Fe  Fe3  1  0.529  0.056  0.615  1.0
  Fe  Fe4  1  0.654  0.389  0.675  1.0
  Fe  Fe5  1  0.369  0.611  0.325  1.0
  Fe  Fe6  1  0.012  0.340  0.393  1.0
  Fe  Fe7  1  0.960  0.660  0.607  1.0
  Fe  Fe8  1  0.667  0.187  0.014  1.0
  Fe  Fe9  1  0.840  0.813  0.986  1.0
  Fe  Fe10  1  0.358  0.960  0.186  1.0
  Fe  Fe11  1  0.132  0.040  0.814  1.0
  B  B12  1  0.216  0.338  0.748  1.0
  B  B13  1  0.806  0.662  0.252  1.0
  P  P14  1  0.535  0.249  0.335  1.0
  P  P15  1  0.449  0.751  0.665  1.0
[/CIF]
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The compound described by Fe6BP crystallizes in the monoclinic C2 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to two equivalent B(1) and one P(1) atom. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one B(1) and two equivalent P(1) atoms. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent P(1) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent B(1) and two equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing FeB2P2 tetrahedra. In the fifth Fe site, Fe(5) is bonded in a 2-coordinate geometry to one B(1) and one P(1) atom. In the sixth Fe site, Fe(6) is bonded in a 2-coordinate geometry to one B(1) and one P(1) atom. B(1) is bonded in a 9-coordinate geometry to one Fe(2), one Fe(5), one Fe(6), two equivalent Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. P(1) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(5), one Fe(6), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe6BP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.318
_cell_length_b   6.637
_cell_length_c   6.512
_cell_angle_alpha   94.139
_cell_angle_beta   109.363
_cell_angle_gamma   71.018
_symmetry_Int_Tables_number   1
_cell_volume   166.353
_cell_formula_units_Z   2
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  0.069  0.398  0.035  1.0
  Fe  Fe1  1  0.433  0.602  0.965  1.0
  Fe  Fe2  1  0.969  0.944  0.385  1.0
  Fe  Fe3  1  0.529  0.056  0.615  1.0
  Fe  Fe4  1  0.654  0.389  0.675  1.0
  Fe  Fe5  1  0.369  0.611  0.325  1.0
  Fe  Fe6  1  0.012  0.340  0.393  1.0
  Fe  Fe7  1  0.960  0.660  0.607  1.0
  Fe  Fe8  1  0.667  0.187  0.014  1.0
  Fe  Fe9  1  0.840  0.813  0.986  1.0
  Fe  Fe10  1  0.358  0.960  0.186  1.0
  Fe  Fe11  1  0.132  0.040  0.814  1.0
  B  B12  1  0.216  0.338  0.748  1.0
  B  B13  1  0.806  0.662  0.252  1.0
  P  P14  1  0.535  0.249  0.335  1.0
  P  P15  1  0.449  0.751  0.665  1.0
[/CIF]
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