The material described by Fe6BC is Cementite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to three equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a bent 150 degrees geometry to two equivalent C(1) atoms. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to two equivalent B(1) and one C(1) atom. In the fourth Fe site, Fe(4) is bonded in a distorted water-like geometry to one B(1) and two equivalent C(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(4), three equivalent Fe(1), and four equivalent Fe(3) atoms. C(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe6BC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.449
_cell_length_b   5.212
_cell_length_c   6.660
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.438
_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  0.618  0.523  0.000  1.0
  Fe  Fe1  1  0.382  0.023  0.000  1.0
  Fe  Fe2  1  0.907  0.465  0.500  1.0
  Fe  Fe3  1  0.093  0.965  0.500  1.0
  Fe  Fe4  1  0.095  0.679  0.807  1.0
  Fe  Fe5  1  0.905  0.179  0.193  1.0
  Fe  Fe6  1  0.412  0.325  0.315  1.0
  Fe  Fe7  1  0.588  0.825  0.685  1.0
  Fe  Fe8  1  0.412  0.325  0.685  1.0
  Fe  Fe9  1  0.588  0.825  0.315  1.0
  Fe  Fe10  1  0.095  0.679  0.193  1.0
  Fe  Fe11  1  0.905  0.179  0.807  1.0
  B  B12  1  0.820  0.881  0.000  1.0
  B  B13  1  0.180  0.381  0.000  1.0
  C  C14  1  0.685  0.123  0.500  1.0
  C  C15  1  0.315  0.623  0.500  1.0
[/CIF]
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The material described by Fe6BC is Cementite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to three equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a bent 150 degrees geometry to two equivalent C(1) atoms. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to two equivalent B(1) and one C(1) atom. In the fourth Fe site, Fe(4) is bonded in a distorted water-like geometry to one B(1) and two equivalent C(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(4), three equivalent Fe(1), and four equivalent Fe(3) atoms. C(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe6BC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.449
_cell_length_b   5.212
_cell_length_c   6.660
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.438
_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  0.618  0.523  0.000  1.0
  Fe  Fe1  1  0.382  0.023  0.000  1.0
  Fe  Fe2  1  0.907  0.465  0.500  1.0
  Fe  Fe3  1  0.093  0.965  0.500  1.0
  Fe  Fe4  1  0.095  0.679  0.807  1.0
  Fe  Fe5  1  0.905  0.179  0.193  1.0
  Fe  Fe6  1  0.412  0.325  0.315  1.0
  Fe  Fe7  1  0.588  0.825  0.685  1.0
  Fe  Fe8  1  0.412  0.325  0.685  1.0
  Fe  Fe9  1  0.588  0.825  0.315  1.0
  Fe  Fe10  1  0.095  0.679  0.193  1.0
  Fe  Fe11  1  0.905  0.179  0.807  1.0
  B  B12  1  0.820  0.881  0.000  1.0
  B  B13  1  0.180  0.381  0.000  1.0
  C  C14  1  0.685  0.123  0.500  1.0
  C  C15  1  0.315  0.623  0.500  1.0
[/CIF]
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