The material structure described by CrFe2(PO4)3 crystallizes in the trigonal R-3c space group. Cr(1) is bonded to six equivalent O(2) atoms to form distorted CrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and  a faceface with one Cr(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_CrFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.412
_cell_length_b   8.412
_cell_length_c   8.412
_cell_angle_alpha   61.601
_cell_angle_beta   61.601
_cell_angle_gamma   61.601
_symmetry_Int_Tables_number   1
_cell_volume   435.957
_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
  Cr  Cr0  1  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.146  0.146  0.146  1.0
  Fe  Fe3  1  0.354  0.354  0.354  1.0
  Fe  Fe4  1  0.646  0.646  0.646  1.0
  Fe  Fe5  1  0.854  0.854  0.854  1.0
  P  P6  1  0.750  0.048  0.452  1.0
  P  P7  1  0.048  0.452  0.750  1.0
  P  P8  1  0.452  0.750  0.048  1.0
  P  P9  1  0.548  0.250  0.952  1.0
  P  P10  1  0.952  0.548  0.250  1.0
  P  P11  1  0.250  0.952  0.548  1.0
  O  O12  1  0.325  0.105  0.505  1.0
  O  O13  1  0.505  0.325  0.105  1.0
  O  O14  1  0.905  0.063  0.248  1.0
  O  O15  1  0.105  0.505  0.325  1.0
  O  O16  1  0.825  0.005  0.605  1.0
  O  O17  1  0.595  0.252  0.437  1.0
  O  O18  1  0.063  0.248  0.905  1.0
  O  O19  1  0.252  0.437  0.595  1.0
  O  O20  1  0.395  0.175  0.995  1.0
  O  O21  1  0.437  0.595  0.252  1.0
  O  O22  1  0.752  0.095  0.937  1.0
  O  O23  1  0.995  0.395  0.175  1.0
  O  O24  1  0.005  0.605  0.825  1.0
  O  O25  1  0.248  0.905  0.063  1.0
  O  O26  1  0.563  0.405  0.748  1.0
  O  O27  1  0.605  0.825  0.005  1.0
  O  O28  1  0.748  0.563  0.405  1.0
  O  O29  1  0.937  0.752  0.095  1.0
  O  O30  1  0.405  0.748  0.563  1.0
  O  O31  1  0.175  0.995  0.395  1.0
  O  O32  1  0.895  0.495  0.675  1.0
  O  O33  1  0.095  0.937  0.752  1.0
  O  O34  1  0.495  0.675  0.895  1.0
  O  O35  1  0.675  0.895  0.495  1.0
[/CIF]
.
The material structure described by CrFe2(PO4)3 crystallizes in the trigonal R-3c space group. Cr(1) is bonded to six equivalent O(2) atoms to form distorted CrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and  a faceface with one Cr(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_CrFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.412
_cell_length_b   8.412
_cell_length_c   8.412
_cell_angle_alpha   61.601
_cell_angle_beta   61.601
_cell_angle_gamma   61.601
_symmetry_Int_Tables_number   1
_cell_volume   435.957
_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
  Cr  Cr0  1  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.146  0.146  0.146  1.0
  Fe  Fe3  1  0.354  0.354  0.354  1.0
  Fe  Fe4  1  0.646  0.646  0.646  1.0
  Fe  Fe5  1  0.854  0.854  0.854  1.0
  P  P6  1  0.750  0.048  0.452  1.0
  P  P7  1  0.048  0.452  0.750  1.0
  P  P8  1  0.452  0.750  0.048  1.0
  P  P9  1  0.548  0.250  0.952  1.0
  P  P10  1  0.952  0.548  0.250  1.0
  P  P11  1  0.250  0.952  0.548  1.0
  O  O12  1  0.325  0.105  0.505  1.0
  O  O13  1  0.505  0.325  0.105  1.0
  O  O14  1  0.905  0.063  0.248  1.0
  O  O15  1  0.105  0.505  0.325  1.0
  O  O16  1  0.825  0.005  0.605  1.0
  O  O17  1  0.595  0.252  0.437  1.0
  O  O18  1  0.063  0.248  0.905  1.0
  O  O19  1  0.252  0.437  0.595  1.0
  O  O20  1  0.395  0.175  0.995  1.0
  O  O21  1  0.437  0.595  0.252  1.0
  O  O22  1  0.752  0.095  0.937  1.0
  O  O23  1  0.995  0.395  0.175  1.0
  O  O24  1  0.005  0.605  0.825  1.0
  O  O25  1  0.248  0.905  0.063  1.0
  O  O26  1  0.563  0.405  0.748  1.0
  O  O27  1  0.605  0.825  0.005  1.0
  O  O28  1  0.748  0.563  0.405  1.0
  O  O29  1  0.937  0.752  0.095  1.0
  O  O30  1  0.405  0.748  0.563  1.0
  O  O31  1  0.175  0.995  0.395  1.0
  O  O32  1  0.895  0.495  0.675  1.0
  O  O33  1  0.095  0.937  0.752  1.0
  O  O34  1  0.495  0.675  0.895  1.0
  O  O35  1  0.675  0.895  0.495  1.0
[/CIF]
.