The material structure described by CaFe4(PO4)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(13), one O(14), one O(15), one O(2), one O(3), and one O(4) atom to form CaO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(16), one O(5), one O(6), and one O(7) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(8), and one O(9) atom. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(15), one O(8), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(12), and one O(16) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  an edgeedge with one Ca(1)O6 octahedra. In the third P site, P(3) is bonded to one O(10), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share  an edgeedge with one Ca(1)O6 octahedra. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(14), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Fe(4) and one P(4) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Fe(4) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(3), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one P(4) atom. is represented by the CIF file [CIF]
data_CaFe4(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.596
_cell_length_b   8.853
_cell_length_c   5.265
_cell_angle_alpha   89.402
_cell_angle_beta   106.593
_cell_angle_gamma   90.210
_symmetry_Int_Tables_number   1
_cell_volume   384.001
_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
  Ca  Ca0  1  0.005  1.000  0.489  1.0
  Fe  Fe1  1  0.188  0.505  0.463  1.0
  Fe  Fe2  1  0.330  0.017  0.062  1.0
  Fe  Fe3  1  0.679  0.985  0.911  1.0
  Fe  Fe4  1  0.809  0.497  0.537  1.0
  P  P5  1  0.171  0.680  0.882  1.0
  P  P6  1  0.311  0.179  0.604  1.0
  P  P7  1  0.695  0.825  0.368  1.0
  P  P8  1  0.825  0.322  0.119  1.0
  O  O9  1  0.019  0.607  0.676  1.0
  O  O10  1  0.183  0.173  0.760  1.0
  O  O11  1  0.158  0.854  0.859  1.0
  O  O12  1  0.246  0.069  0.364  1.0
  O  O13  1  0.309  0.617  0.777  1.0
  O  O14  1  0.185  0.630  0.168  1.0
  O  O15  1  0.333  0.339  0.500  1.0
  O  O16  1  0.469  0.115  0.796  1.0
  O  O17  1  0.540  0.889  0.167  1.0
  O  O18  1  0.667  0.667  0.476  1.0
  O  O19  1  0.808  0.378  0.836  1.0
  O  O20  1  0.686  0.380  0.229  1.0
  O  O21  1  0.758  0.937  0.604  1.0
  O  O22  1  0.842  0.149  0.132  1.0
  O  O23  1  0.826  0.826  0.218  1.0
  O  O24  1  0.976  0.396  0.329  1.0
[/CIF]
.
The material structure described by CaFe4(PO4)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(13), one O(14), one O(15), one O(2), one O(3), and one O(4) atom to form CaO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(16), one O(5), one O(6), and one O(7) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(8), and one O(9) atom. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(15), one O(8), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(12), and one O(16) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  an edgeedge with one Ca(1)O6 octahedra. In the third P site, P(3) is bonded to one O(10), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share  an edgeedge with one Ca(1)O6 octahedra. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(14), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Fe(4) and one P(4) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Fe(4) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(3), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one P(4) atom. is represented by the CIF file [CIF]
data_CaFe4(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.596
_cell_length_b   8.853
_cell_length_c   5.265
_cell_angle_alpha   89.402
_cell_angle_beta   106.593
_cell_angle_gamma   90.210
_symmetry_Int_Tables_number   1
_cell_volume   384.001
_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
  Ca  Ca0  1  0.005  1.000  0.489  1.0
  Fe  Fe1  1  0.188  0.505  0.463  1.0
  Fe  Fe2  1  0.330  0.017  0.062  1.0
  Fe  Fe3  1  0.679  0.985  0.911  1.0
  Fe  Fe4  1  0.809  0.497  0.537  1.0
  P  P5  1  0.171  0.680  0.882  1.0
  P  P6  1  0.311  0.179  0.604  1.0
  P  P7  1  0.695  0.825  0.368  1.0
  P  P8  1  0.825  0.322  0.119  1.0
  O  O9  1  0.019  0.607  0.676  1.0
  O  O10  1  0.183  0.173  0.760  1.0
  O  O11  1  0.158  0.854  0.859  1.0
  O  O12  1  0.246  0.069  0.364  1.0
  O  O13  1  0.309  0.617  0.777  1.0
  O  O14  1  0.185  0.630  0.168  1.0
  O  O15  1  0.333  0.339  0.500  1.0
  O  O16  1  0.469  0.115  0.796  1.0
  O  O17  1  0.540  0.889  0.167  1.0
  O  O18  1  0.667  0.667  0.476  1.0
  O  O19  1  0.808  0.378  0.836  1.0
  O  O20  1  0.686  0.380  0.229  1.0
  O  O21  1  0.758  0.937  0.604  1.0
  O  O22  1  0.842  0.149  0.132  1.0
  O  O23  1  0.826  0.826  0.218  1.0
  O  O24  1  0.976  0.396  0.329  1.0
[/CIF]
.