The material structure described by CaFeSn(PO4)3 crystallizes in the trigonal R3c space group. Ca(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(3) atoms. Fe(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Sn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-43°. There are four 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 Ca(1), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaFeSn(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.863
_cell_length_b   8.863
_cell_length_c   8.863
_cell_angle_alpha   58.266
_cell_angle_beta   58.266
_cell_angle_gamma   58.266
_symmetry_Int_Tables_number   1
_cell_volume   472.687
_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
  Ca  Ca0  1  0.997  0.997  0.997  1.0
  Ca  Ca1  1  0.497  0.497  0.497  1.0
  Fe  Fe2  1  0.353  0.353  0.353  1.0
  Fe  Fe3  1  0.853  0.853  0.853  1.0
  Sn  Sn4  1  0.147  0.147  0.147  1.0
  Sn  Sn5  1  0.647  0.647  0.647  1.0
  P  P6  1  0.750  0.045  0.459  1.0
  P  P7  1  0.045  0.459  0.750  1.0
  P  P8  1  0.459  0.750  0.045  1.0
  P  P9  1  0.545  0.250  0.959  1.0
  P  P10  1  0.959  0.545  0.250  1.0
  P  P11  1  0.250  0.959  0.545  1.0
  O  O12  1  0.301  0.118  0.504  1.0
  O  O13  1  0.504  0.301  0.118  1.0
  O  O14  1  0.917  0.066  0.269  1.0
  O  O15  1  0.118  0.504  0.301  1.0
  O  O16  1  0.801  0.004  0.618  1.0
  O  O17  1  0.582  0.229  0.440  1.0
  O  O18  1  0.066  0.269  0.917  1.0
  O  O19  1  0.229  0.440  0.582  1.0
  O  O20  1  0.440  0.582  0.229  1.0
  O  O21  1  0.383  0.210  0.983  1.0
  O  O22  1  0.729  0.082  0.940  1.0
  O  O23  1  0.983  0.383  0.210  1.0
  O  O24  1  0.004  0.618  0.801  1.0
  O  O25  1  0.269  0.917  0.066  1.0
  O  O26  1  0.618  0.801  0.004  1.0
  O  O27  1  0.566  0.417  0.769  1.0
  O  O28  1  0.769  0.566  0.417  1.0
  O  O29  1  0.940  0.729  0.082  1.0
  O  O30  1  0.417  0.769  0.566  1.0
  O  O31  1  0.210  0.983  0.383  1.0
  O  O32  1  0.883  0.483  0.710  1.0
  O  O33  1  0.082  0.940  0.729  1.0
  O  O34  1  0.483  0.710  0.883  1.0
  O  O35  1  0.710  0.883  0.483  1.0
[/CIF]
.
The material structure described by CaFeSn(PO4)3 crystallizes in the trigonal R3c space group. Ca(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(3) atoms. Fe(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Sn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-43°. There are four 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 Ca(1), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaFeSn(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.863
_cell_length_b   8.863
_cell_length_c   8.863
_cell_angle_alpha   58.266
_cell_angle_beta   58.266
_cell_angle_gamma   58.266
_symmetry_Int_Tables_number   1
_cell_volume   472.687
_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
  Ca  Ca0  1  0.997  0.997  0.997  1.0
  Ca  Ca1  1  0.497  0.497  0.497  1.0
  Fe  Fe2  1  0.353  0.353  0.353  1.0
  Fe  Fe3  1  0.853  0.853  0.853  1.0
  Sn  Sn4  1  0.147  0.147  0.147  1.0
  Sn  Sn5  1  0.647  0.647  0.647  1.0
  P  P6  1  0.750  0.045  0.459  1.0
  P  P7  1  0.045  0.459  0.750  1.0
  P  P8  1  0.459  0.750  0.045  1.0
  P  P9  1  0.545  0.250  0.959  1.0
  P  P10  1  0.959  0.545  0.250  1.0
  P  P11  1  0.250  0.959  0.545  1.0
  O  O12  1  0.301  0.118  0.504  1.0
  O  O13  1  0.504  0.301  0.118  1.0
  O  O14  1  0.917  0.066  0.269  1.0
  O  O15  1  0.118  0.504  0.301  1.0
  O  O16  1  0.801  0.004  0.618  1.0
  O  O17  1  0.582  0.229  0.440  1.0
  O  O18  1  0.066  0.269  0.917  1.0
  O  O19  1  0.229  0.440  0.582  1.0
  O  O20  1  0.440  0.582  0.229  1.0
  O  O21  1  0.383  0.210  0.983  1.0
  O  O22  1  0.729  0.082  0.940  1.0
  O  O23  1  0.983  0.383  0.210  1.0
  O  O24  1  0.004  0.618  0.801  1.0
  O  O25  1  0.269  0.917  0.066  1.0
  O  O26  1  0.618  0.801  0.004  1.0
  O  O27  1  0.566  0.417  0.769  1.0
  O  O28  1  0.769  0.566  0.417  1.0
  O  O29  1  0.940  0.729  0.082  1.0
  O  O30  1  0.417  0.769  0.566  1.0
  O  O31  1  0.210  0.983  0.383  1.0
  O  O32  1  0.883  0.483  0.710  1.0
  O  O33  1  0.082  0.940  0.729  1.0
  O  O34  1  0.483  0.710  0.883  1.0
  O  O35  1  0.710  0.883  0.483  1.0
[/CIF]
.