The crystal structure described by CaFe2Sb2(PO4)6 crystallizes in the trigonal R-3 space group. Ca(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(4) atoms. Fe(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Sb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form SbO6 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 Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) 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(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CaFe2Sb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.939
_cell_length_b   8.939
_cell_length_c   8.939
_cell_angle_alpha   56.367
_cell_angle_beta   56.367
_cell_angle_gamma   56.367
_symmetry_Int_Tables_number   1
_cell_volume   462.612
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.147  0.147  0.147  1.0
  Fe  Fe2  1  0.853  0.853  0.853  1.0
  Sb  Sb3  1  0.648  0.648  0.648  1.0
  Sb  Sb4  1  0.352  0.352  0.352  1.0
  P  P5  1  0.247  0.541  0.962  1.0
  P  P6  1  0.962  0.247  0.541  1.0
  P  P7  1  0.541  0.962  0.247  1.0
  P  P8  1  0.459  0.038  0.753  1.0
  P  P9  1  0.038  0.753  0.459  1.0
  P  P10  1  0.753  0.459  0.038  1.0
  O  O11  1  0.157  0.225  0.526  1.0
  O  O12  1  0.185  0.541  0.484  1.0
  O  O13  1  0.541  0.484  0.185  1.0
  O  O14  1  0.484  0.185  0.541  1.0
  O  O15  1  0.385  0.989  0.202  1.0
  O  O16  1  0.526  0.157  0.225  1.0
  O  O17  1  0.202  0.385  0.989  1.0
  O  O18  1  0.225  0.526  0.157  1.0
  O  O19  1  0.891  0.254  0.108  1.0
  O  O20  1  0.254  0.108  0.891  1.0
  O  O21  1  0.108  0.891  0.254  1.0
  O  O22  1  0.011  0.798  0.615  1.0
  O  O23  1  0.989  0.202  0.385  1.0
  O  O24  1  0.892  0.109  0.746  1.0
  O  O25  1  0.746  0.892  0.109  1.0
  O  O26  1  0.109  0.746  0.892  1.0
  O  O27  1  0.775  0.474  0.843  1.0
  O  O28  1  0.798  0.615  0.011  1.0
  O  O29  1  0.474  0.843  0.775  1.0
  O  O30  1  0.615  0.011  0.798  1.0
  O  O31  1  0.516  0.815  0.459  1.0
  O  O32  1  0.459  0.516  0.815  1.0
  O  O33  1  0.815  0.459  0.516  1.0
  O  O34  1  0.843  0.775  0.474  1.0
[/CIF]
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The crystal structure described by CaFe2Sb2(PO4)6 crystallizes in the trigonal R-3 space group. Ca(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(4) atoms. Fe(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Sb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form SbO6 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 Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) 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(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CaFe2Sb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.939
_cell_length_b   8.939
_cell_length_c   8.939
_cell_angle_alpha   56.367
_cell_angle_beta   56.367
_cell_angle_gamma   56.367
_symmetry_Int_Tables_number   1
_cell_volume   462.612
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.147  0.147  0.147  1.0
  Fe  Fe2  1  0.853  0.853  0.853  1.0
  Sb  Sb3  1  0.648  0.648  0.648  1.0
  Sb  Sb4  1  0.352  0.352  0.352  1.0
  P  P5  1  0.247  0.541  0.962  1.0
  P  P6  1  0.962  0.247  0.541  1.0
  P  P7  1  0.541  0.962  0.247  1.0
  P  P8  1  0.459  0.038  0.753  1.0
  P  P9  1  0.038  0.753  0.459  1.0
  P  P10  1  0.753  0.459  0.038  1.0
  O  O11  1  0.157  0.225  0.526  1.0
  O  O12  1  0.185  0.541  0.484  1.0
  O  O13  1  0.541  0.484  0.185  1.0
  O  O14  1  0.484  0.185  0.541  1.0
  O  O15  1  0.385  0.989  0.202  1.0
  O  O16  1  0.526  0.157  0.225  1.0
  O  O17  1  0.202  0.385  0.989  1.0
  O  O18  1  0.225  0.526  0.157  1.0
  O  O19  1  0.891  0.254  0.108  1.0
  O  O20  1  0.254  0.108  0.891  1.0
  O  O21  1  0.108  0.891  0.254  1.0
  O  O22  1  0.011  0.798  0.615  1.0
  O  O23  1  0.989  0.202  0.385  1.0
  O  O24  1  0.892  0.109  0.746  1.0
  O  O25  1  0.746  0.892  0.109  1.0
  O  O26  1  0.109  0.746  0.892  1.0
  O  O27  1  0.775  0.474  0.843  1.0
  O  O28  1  0.798  0.615  0.011  1.0
  O  O29  1  0.474  0.843  0.775  1.0
  O  O30  1  0.615  0.011  0.798  1.0
  O  O31  1  0.516  0.815  0.459  1.0
  O  O32  1  0.459  0.516  0.815  1.0
  O  O33  1  0.815  0.459  0.516  1.0
  O  O34  1  0.843  0.775  0.474  1.0
[/CIF]
.