The material structure described by Ca4Be4P4O17F3 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(17), one O(2), one O(5), and one F(1) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(14), one O(17), one O(2), one O(6), one O(9), and one F(1) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(15), one O(3), one O(4), one O(7), one F(2), and one F(3) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(11), one O(16), one O(3), one O(4), one O(8), one O(9), one F(2), and one F(3) atom. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(13), one O(17), and one O(6) atom to form BeO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second Be site, Be(2) is bonded to one O(14), one O(2), one O(5), and one F(1) atom to form BeO3F tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the third Be site, Be(3) is bonded to one O(15), one O(3), one O(8), and one F(2) atom to form BeO3F tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Be site, Be(4) is bonded to one O(16), one O(4), one O(7), and one F(3) atom to form BeO3F tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(16), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Be(2)O3F tetrahedra,  a cornercorner with one Be(4)O3F tetrahedra, and  a cornercorner with one Be(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(10), one O(15), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Be(2)O3F tetrahedra,  a cornercorner with one Be(3)O3F tetrahedra, and  a cornercorner with one Be(1)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(14), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Be(2)O3F tetrahedra,  a cornercorner with one Be(3)O3F tetrahedra, and  a cornercorner with one Be(4)O3F tetrahedra. In the fourth P site, P(4) is bonded to one O(12), one O(13), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Be(3)O3F tetrahedra,  a cornercorner with one Be(4)O3F tetrahedra, and  a cornercorner with one Be(1)O4 tetrahedra. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), one Be(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), one Be(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one Ca(4), one Be(3), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one Ca(4), one Be(4), and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Be(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(2), one Be(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(3), one Be(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(4), one Be(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Be(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one Be(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one Be(3), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ca(4), one Be(4), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Be(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one Be(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ca(3), one Ca(4), and one Be(3) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ca(3), one Ca(4), and one Be(4) atom. is represented by the CIF card [CIF]
data_Ca4Be4P4O17F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.839
_cell_length_b   7.763
_cell_length_c   9.807
_cell_angle_alpha   89.947
_cell_angle_beta   89.321
_cell_angle_gamma   89.978
_symmetry_Int_Tables_number   1
_cell_volume   368.311
_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  0.003  0.387  0.831  1.0
  Ca  Ca1  1  0.998  0.885  0.670  1.0
  Ca  Ca2  1  0.996  0.611  0.169  1.0
  Ca  Ca3  1  0.005  0.111  0.330  1.0
  Be  Be4  1  0.457  0.086  0.839  1.0
  Be  Be5  1  0.541  0.587  0.662  1.0
  Be  Be6  1  0.541  0.914  0.161  1.0
  Be  Be7  1  0.459  0.414  0.339  1.0
  P  P8  1  0.528  0.231  0.583  1.0
  P  P9  1  0.471  0.730  0.919  1.0
  P  P10  1  0.473  0.770  0.418  1.0
  P  P11  1  0.526  0.270  0.082  1.0
  O  O12  1  0.326  0.155  0.693  1.0
  O  O13  1  0.674  0.655  0.807  1.0
  O  O14  1  0.676  0.845  0.307  1.0
  O  O15  1  0.324  0.345  0.194  1.0
  O  O16  1  0.662  0.394  0.646  1.0
  O  O17  1  0.334  0.892  0.855  1.0
  O  O18  1  0.339  0.607  0.353  1.0
  O  O19  1  0.662  0.107  0.146  1.0
  O  O20  1  0.757  0.103  0.543  1.0
  O  O21  1  0.246  0.602  0.961  1.0
  O  O22  1  0.246  0.897  0.459  1.0
  O  O23  1  0.753  0.397  0.041  1.0
  O  O24  1  0.348  0.217  0.958  1.0
  O  O25  1  0.648  0.718  0.543  1.0
  O  O26  1  0.648  0.783  0.043  1.0
  O  O27  1  0.354  0.281  0.456  1.0
  O  O28  1  0.789  0.095  0.818  1.0
  F  F29  1  0.215  0.591  0.673  1.0
  F  F30  1  0.215  0.909  0.173  1.0
  F  F31  1  0.785  0.408  0.327  1.0
[/CIF]
.
The material structure described by Ca4Be4P4O17F3 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(17), one O(2), one O(5), and one F(1) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(14), one O(17), one O(2), one O(6), one O(9), and one F(1) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(15), one O(3), one O(4), one O(7), one F(2), and one F(3) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(11), one O(16), one O(3), one O(4), one O(8), one O(9), one F(2), and one F(3) atom. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(13), one O(17), and one O(6) atom to form BeO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second Be site, Be(2) is bonded to one O(14), one O(2), one O(5), and one F(1) atom to form BeO3F tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the third Be site, Be(3) is bonded to one O(15), one O(3), one O(8), and one F(2) atom to form BeO3F tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Be site, Be(4) is bonded to one O(16), one O(4), one O(7), and one F(3) atom to form BeO3F tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(16), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Be(2)O3F tetrahedra,  a cornercorner with one Be(4)O3F tetrahedra, and  a cornercorner with one Be(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(10), one O(15), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Be(2)O3F tetrahedra,  a cornercorner with one Be(3)O3F tetrahedra, and  a cornercorner with one Be(1)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(14), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Be(2)O3F tetrahedra,  a cornercorner with one Be(3)O3F tetrahedra, and  a cornercorner with one Be(4)O3F tetrahedra. In the fourth P site, P(4) is bonded to one O(12), one O(13), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Be(3)O3F tetrahedra,  a cornercorner with one Be(4)O3F tetrahedra, and  a cornercorner with one Be(1)O4 tetrahedra. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), one Be(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), one Be(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one Ca(4), one Be(3), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one Ca(4), one Be(4), and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Be(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(2), one Be(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(3), one Be(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(4), one Be(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Be(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one Be(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one Be(3), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ca(4), one Be(4), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Be(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one Be(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ca(3), one Ca(4), and one Be(3) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ca(3), one Ca(4), and one Be(4) atom. is represented by the CIF card [CIF]
data_Ca4Be4P4O17F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.839
_cell_length_b   7.763
_cell_length_c   9.807
_cell_angle_alpha   89.947
_cell_angle_beta   89.321
_cell_angle_gamma   89.978
_symmetry_Int_Tables_number   1
_cell_volume   368.311
_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  0.003  0.387  0.831  1.0
  Ca  Ca1  1  0.998  0.885  0.670  1.0
  Ca  Ca2  1  0.996  0.611  0.169  1.0
  Ca  Ca3  1  0.005  0.111  0.330  1.0
  Be  Be4  1  0.457  0.086  0.839  1.0
  Be  Be5  1  0.541  0.587  0.662  1.0
  Be  Be6  1  0.541  0.914  0.161  1.0
  Be  Be7  1  0.459  0.414  0.339  1.0
  P  P8  1  0.528  0.231  0.583  1.0
  P  P9  1  0.471  0.730  0.919  1.0
  P  P10  1  0.473  0.770  0.418  1.0
  P  P11  1  0.526  0.270  0.082  1.0
  O  O12  1  0.326  0.155  0.693  1.0
  O  O13  1  0.674  0.655  0.807  1.0
  O  O14  1  0.676  0.845  0.307  1.0
  O  O15  1  0.324  0.345  0.194  1.0
  O  O16  1  0.662  0.394  0.646  1.0
  O  O17  1  0.334  0.892  0.855  1.0
  O  O18  1  0.339  0.607  0.353  1.0
  O  O19  1  0.662  0.107  0.146  1.0
  O  O20  1  0.757  0.103  0.543  1.0
  O  O21  1  0.246  0.602  0.961  1.0
  O  O22  1  0.246  0.897  0.459  1.0
  O  O23  1  0.753  0.397  0.041  1.0
  O  O24  1  0.348  0.217  0.958  1.0
  O  O25  1  0.648  0.718  0.543  1.0
  O  O26  1  0.648  0.783  0.043  1.0
  O  O27  1  0.354  0.281  0.456  1.0
  O  O28  1  0.789  0.095  0.818  1.0
  F  F29  1  0.215  0.591  0.673  1.0
  F  F30  1  0.215  0.909  0.173  1.0
  F  F31  1  0.785  0.408  0.327  1.0
[/CIF]
.