The material structure described by Fe2CPO7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. C(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the third O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(1) atom. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2PCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   9.668
_cell_length_c   10.211
_cell_angle_alpha   63.568
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   571.299
_cell_formula_units_Z   4
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  0.645  0.495  0.636  1.0
  Fe  Fe1  1  0.355  0.505  0.364  1.0
  Fe  Fe2  1  0.145  0.005  0.364  1.0
  Fe  Fe3  1  0.855  0.995  0.636  1.0
  Fe  Fe4  1  0.020  0.739  0.262  1.0
  Fe  Fe5  1  0.980  0.261  0.738  1.0
  Fe  Fe6  1  0.520  0.761  0.738  1.0
  Fe  Fe7  1  0.480  0.239  0.262  1.0
  P  P8  1  0.668  0.884  0.400  1.0
  P  P9  1  0.332  0.116  0.600  1.0
  P  P10  1  0.168  0.616  0.600  1.0
  P  P11  1  0.832  0.384  0.400  1.0
  C  C12  1  0.450  0.551  0.033  1.0
  C  C13  1  0.550  0.449  0.967  1.0
  C  C14  1  0.950  0.949  0.967  1.0
  C  C15  1  0.050  0.051  0.033  1.0
  O  O16  1  0.744  0.831  0.290  1.0
  O  O17  1  0.256  0.169  0.710  1.0
  O  O18  1  0.244  0.669  0.710  1.0
  O  O19  1  0.756  0.331  0.290  1.0
  O  O20  1  0.522  0.002  0.655  1.0
  O  O21  1  0.478  0.998  0.345  1.0
  O  O22  1  0.022  0.498  0.345  1.0
  O  O23  1  0.978  0.502  0.655  1.0
  O  O24  1  0.404  0.477  0.168  1.0
  O  O25  1  0.596  0.523  0.832  1.0
  O  O26  1  0.904  0.023  0.832  1.0
  O  O27  1  0.096  0.977  0.168  1.0
  O  O28  1  0.923  0.809  0.048  1.0
  O  O29  1  0.077  0.191  0.952  1.0
  O  O30  1  0.423  0.691  0.952  1.0
  O  O31  1  0.577  0.309  0.048  1.0
  O  O32  1  0.306  0.709  0.245  1.0
  O  O33  1  0.694  0.291  0.755  1.0
  O  O34  1  0.806  0.791  0.755  1.0
  O  O35  1  0.194  0.209  0.245  1.0
  O  O36  1  0.604  0.743  0.546  1.0
  O  O37  1  0.396  0.257  0.454  1.0
  O  O38  1  0.104  0.757  0.454  1.0
  O  O39  1  0.896  0.243  0.546  1.0
  O  O40  1  0.836  0.983  0.434  1.0
  O  O41  1  0.164  0.017  0.566  1.0
  O  O42  1  0.336  0.517  0.566  1.0
  O  O43  1  0.664  0.483  0.434  1.0
[/CIF]
.
The material structure described by Fe2CPO7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. C(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the third O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(1) atom. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2PCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   9.668
_cell_length_c   10.211
_cell_angle_alpha   63.568
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   571.299
_cell_formula_units_Z   4
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  0.645  0.495  0.636  1.0
  Fe  Fe1  1  0.355  0.505  0.364  1.0
  Fe  Fe2  1  0.145  0.005  0.364  1.0
  Fe  Fe3  1  0.855  0.995  0.636  1.0
  Fe  Fe4  1  0.020  0.739  0.262  1.0
  Fe  Fe5  1  0.980  0.261  0.738  1.0
  Fe  Fe6  1  0.520  0.761  0.738  1.0
  Fe  Fe7  1  0.480  0.239  0.262  1.0
  P  P8  1  0.668  0.884  0.400  1.0
  P  P9  1  0.332  0.116  0.600  1.0
  P  P10  1  0.168  0.616  0.600  1.0
  P  P11  1  0.832  0.384  0.400  1.0
  C  C12  1  0.450  0.551  0.033  1.0
  C  C13  1  0.550  0.449  0.967  1.0
  C  C14  1  0.950  0.949  0.967  1.0
  C  C15  1  0.050  0.051  0.033  1.0
  O  O16  1  0.744  0.831  0.290  1.0
  O  O17  1  0.256  0.169  0.710  1.0
  O  O18  1  0.244  0.669  0.710  1.0
  O  O19  1  0.756  0.331  0.290  1.0
  O  O20  1  0.522  0.002  0.655  1.0
  O  O21  1  0.478  0.998  0.345  1.0
  O  O22  1  0.022  0.498  0.345  1.0
  O  O23  1  0.978  0.502  0.655  1.0
  O  O24  1  0.404  0.477  0.168  1.0
  O  O25  1  0.596  0.523  0.832  1.0
  O  O26  1  0.904  0.023  0.832  1.0
  O  O27  1  0.096  0.977  0.168  1.0
  O  O28  1  0.923  0.809  0.048  1.0
  O  O29  1  0.077  0.191  0.952  1.0
  O  O30  1  0.423  0.691  0.952  1.0
  O  O31  1  0.577  0.309  0.048  1.0
  O  O32  1  0.306  0.709  0.245  1.0
  O  O33  1  0.694  0.291  0.755  1.0
  O  O34  1  0.806  0.791  0.755  1.0
  O  O35  1  0.194  0.209  0.245  1.0
  O  O36  1  0.604  0.743  0.546  1.0
  O  O37  1  0.396  0.257  0.454  1.0
  O  O38  1  0.104  0.757  0.454  1.0
  O  O39  1  0.896  0.243  0.546  1.0
  O  O40  1  0.836  0.983  0.434  1.0
  O  O41  1  0.164  0.017  0.566  1.0
  O  O42  1  0.336  0.517  0.566  1.0
  O  O43  1  0.664  0.483  0.434  1.0
[/CIF]
.