The material described by FePO4 crystallizes in the trigonal R-3c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) 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 Fe(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 Fe(1)O6 octahedra and corners with four equivalent Fe(2)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(2) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. is represented by the CIF card [CIF]
data_FePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.427
_cell_length_b   8.427
_cell_length_c   8.427
_cell_angle_alpha   61.859
_cell_angle_beta   61.859
_cell_angle_gamma   61.859
_symmetry_Int_Tables_number   1
_cell_volume   440.814
_cell_formula_units_Z   6
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.354  0.354  0.354  1.0
  Fe  Fe2  1  0.854  0.854  0.854  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.146  0.146  0.146  1.0
  Fe  Fe5  1  0.646  0.646  0.646  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  0.893  0.495  0.677  1.0
  O  O13  1  0.495  0.677  0.893  1.0
  O  O14  1  0.677  0.893  0.495  1.0
  O  O15  1  0.905  0.062  0.249  1.0
  O  O16  1  0.823  0.005  0.607  1.0
  O  O17  1  0.595  0.251  0.438  1.0
  O  O18  1  0.062  0.249  0.905  1.0
  O  O19  1  0.251  0.438  0.595  1.0
  O  O20  1  0.393  0.177  0.995  1.0
  O  O21  1  0.438  0.595  0.251  1.0
  O  O22  1  0.751  0.095  0.938  1.0
  O  O23  1  0.995  0.393  0.177  1.0
  O  O24  1  0.005  0.607  0.823  1.0
  O  O25  1  0.249  0.905  0.062  1.0
  O  O26  1  0.562  0.405  0.749  1.0
  O  O27  1  0.607  0.823  0.005  1.0
  O  O28  1  0.749  0.562  0.405  1.0
  O  O29  1  0.938  0.751  0.095  1.0
  O  O30  1  0.405  0.749  0.562  1.0
  O  O31  1  0.177  0.995  0.393  1.0
  O  O32  1  0.095  0.938  0.751  1.0
  O  O33  1  0.323  0.107  0.505  1.0
  O  O34  1  0.505  0.323  0.107  1.0
  O  O35  1  0.107  0.505  0.323  1.0
[/CIF]
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The material described by FePO4 crystallizes in the trigonal R-3c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) 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 Fe(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 Fe(1)O6 octahedra and corners with four equivalent Fe(2)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(2) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. is represented by the CIF card [CIF]
data_FePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.427
_cell_length_b   8.427
_cell_length_c   8.427
_cell_angle_alpha   61.859
_cell_angle_beta   61.859
_cell_angle_gamma   61.859
_symmetry_Int_Tables_number   1
_cell_volume   440.814
_cell_formula_units_Z   6
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.354  0.354  0.354  1.0
  Fe  Fe2  1  0.854  0.854  0.854  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.146  0.146  0.146  1.0
  Fe  Fe5  1  0.646  0.646  0.646  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  0.893  0.495  0.677  1.0
  O  O13  1  0.495  0.677  0.893  1.0
  O  O14  1  0.677  0.893  0.495  1.0
  O  O15  1  0.905  0.062  0.249  1.0
  O  O16  1  0.823  0.005  0.607  1.0
  O  O17  1  0.595  0.251  0.438  1.0
  O  O18  1  0.062  0.249  0.905  1.0
  O  O19  1  0.251  0.438  0.595  1.0
  O  O20  1  0.393  0.177  0.995  1.0
  O  O21  1  0.438  0.595  0.251  1.0
  O  O22  1  0.751  0.095  0.938  1.0
  O  O23  1  0.995  0.393  0.177  1.0
  O  O24  1  0.005  0.607  0.823  1.0
  O  O25  1  0.249  0.905  0.062  1.0
  O  O26  1  0.562  0.405  0.749  1.0
  O  O27  1  0.607  0.823  0.005  1.0
  O  O28  1  0.749  0.562  0.405  1.0
  O  O29  1  0.938  0.751  0.095  1.0
  O  O30  1  0.405  0.749  0.562  1.0
  O  O31  1  0.177  0.995  0.393  1.0
  O  O32  1  0.095  0.938  0.751  1.0
  O  O33  1  0.323  0.107  0.505  1.0
  O  O34  1  0.505  0.323  0.107  1.0
  O  O35  1  0.107  0.505  0.323  1.0
[/CIF]
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