The material structure described by Ca5As3O12F crystallizes in the triclinic P-1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), one O(7), and one F(1) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(7), and one F(1) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(8), one O(9), and one F(1) atom. There are three inequivalent As sites. In the first As site, As(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(6), and one O(9) atom. In the second As site, As(2) is bonded in a tetrahedral geometry to one O(11), one O(4), one O(7), and one O(8) atom. In the third As site, As(3) is bonded in a tetrahedral geometry to one O(10), one O(12), one O(2), and one O(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ca(5), and one As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(5), and one As(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one Ca(5), and one As(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(3), and one As(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), and one As(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one As(1) atom. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(2), one Ca(3), and one As(2) atom to form a mixture of distorted corner and edge-sharing OCa3As tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), one Ca(5), and one As(2) atom. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(4), one Ca(5), and one As(1) atom to form a mixture of distorted corner and edge-sharing OCa3As trigonal pyramids. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), one Ca(5), and one As(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), and one As(2) atom. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(2), one Ca(4), and one As(3) atom to form distorted edge-sharing OCa3As trigonal pyramids. F(1) is bonded in a trigonal planar geometry to one Ca(2), one Ca(3), and one Ca(5) atom. is represented by the CIF file [CIF]
data_Ca5As3O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.042
_cell_length_b   9.781
_cell_length_c   9.840
_cell_angle_alpha   119.692
_cell_angle_beta   91.323
_cell_angle_gamma   89.354
_symmetry_Int_Tables_number   1
_cell_volume   588.593
_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  0.352  0.691  1.0
  Ca  Ca1  1  0.003  0.648  0.309  1.0
  Ca  Ca2  1  0.760  0.237  0.001  1.0
  Ca  Ca3  1  0.261  0.245  0.246  1.0
  Ca  Ca4  1  0.739  0.755  0.754  1.0
  Ca  Ca5  1  0.497  0.685  0.347  1.0
  Ca  Ca6  1  0.503  0.315  0.653  1.0
  Ca  Ca7  1  0.748  0.001  0.242  1.0
  Ca  Ca8  1  0.252  0.999  0.758  1.0
  Ca  Ca9  1  0.240  0.763  0.999  1.0
  As  As10  1  0.242  0.026  0.397  1.0
  As  As11  1  0.240  0.606  0.629  1.0
  As  As12  1  0.267  0.371  0.973  1.0
  As  As13  1  0.733  0.629  0.027  1.0
  As  As14  1  0.758  0.974  0.603  1.0
  As  As15  1  0.760  0.394  0.371  1.0
  O  O16  1  0.071  0.078  0.304  1.0
  O  O17  1  0.940  0.736  0.088  1.0
  O  O18  1  0.549  0.903  0.632  1.0
  O  O19  1  0.584  0.296  0.233  1.0
  O  O20  1  0.726  0.513  0.827  1.0
  O  O21  1  0.274  0.487  0.173  1.0
  O  O22  1  0.754  0.174  0.683  1.0
  O  O23  1  0.041  0.636  0.739  1.0
  O  O24  1  0.929  0.922  0.696  1.0
  O  O25  1  0.228  0.683  0.505  1.0
  O  O26  1  0.060  0.264  0.912  1.0
  O  O27  1  0.959  0.364  0.261  1.0
  O  O28  1  0.416  0.704  0.767  1.0
  O  O29  1  0.451  0.097  0.368  1.0
  O  O30  1  0.785  0.873  0.403  1.0
  O  O31  1  0.553  0.766  0.097  1.0
  O  O32  1  0.276  0.405  0.530  1.0
  O  O33  1  0.447  0.234  0.903  1.0
  O  O34  1  0.246  0.826  0.317  1.0
  O  O35  1  0.724  0.595  0.470  1.0
  O  O36  1  0.726  0.524  0.126  1.0
  O  O37  1  0.274  0.476  0.874  1.0
  O  O38  1  0.215  0.127  0.597  1.0
  O  O39  1  0.772  0.317  0.495  1.0
  F  F40  1  0.754  0.991  0.997  1.0
  F  F41  1  0.246  0.009  0.003  1.0
[/CIF]
.
The material structure described by Ca5As3O12F crystallizes in the triclinic P-1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), one O(7), and one F(1) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(7), and one F(1) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(8), one O(9), and one F(1) atom. There are three inequivalent As sites. In the first As site, As(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(6), and one O(9) atom. In the second As site, As(2) is bonded in a tetrahedral geometry to one O(11), one O(4), one O(7), and one O(8) atom. In the third As site, As(3) is bonded in a tetrahedral geometry to one O(10), one O(12), one O(2), and one O(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ca(5), and one As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(5), and one As(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one Ca(5), and one As(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(3), and one As(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), and one As(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one As(1) atom. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(2), one Ca(3), and one As(2) atom to form a mixture of distorted corner and edge-sharing OCa3As tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), one Ca(5), and one As(2) atom. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(4), one Ca(5), and one As(1) atom to form a mixture of distorted corner and edge-sharing OCa3As trigonal pyramids. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), one Ca(5), and one As(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), and one As(2) atom. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(2), one Ca(4), and one As(3) atom to form distorted edge-sharing OCa3As trigonal pyramids. F(1) is bonded in a trigonal planar geometry to one Ca(2), one Ca(3), and one Ca(5) atom. is represented by the CIF file [CIF]
data_Ca5As3O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.042
_cell_length_b   9.781
_cell_length_c   9.840
_cell_angle_alpha   119.692
_cell_angle_beta   91.323
_cell_angle_gamma   89.354
_symmetry_Int_Tables_number   1
_cell_volume   588.593
_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  0.352  0.691  1.0
  Ca  Ca1  1  0.003  0.648  0.309  1.0
  Ca  Ca2  1  0.760  0.237  0.001  1.0
  Ca  Ca3  1  0.261  0.245  0.246  1.0
  Ca  Ca4  1  0.739  0.755  0.754  1.0
  Ca  Ca5  1  0.497  0.685  0.347  1.0
  Ca  Ca6  1  0.503  0.315  0.653  1.0
  Ca  Ca7  1  0.748  0.001  0.242  1.0
  Ca  Ca8  1  0.252  0.999  0.758  1.0
  Ca  Ca9  1  0.240  0.763  0.999  1.0
  As  As10  1  0.242  0.026  0.397  1.0
  As  As11  1  0.240  0.606  0.629  1.0
  As  As12  1  0.267  0.371  0.973  1.0
  As  As13  1  0.733  0.629  0.027  1.0
  As  As14  1  0.758  0.974  0.603  1.0
  As  As15  1  0.760  0.394  0.371  1.0
  O  O16  1  0.071  0.078  0.304  1.0
  O  O17  1  0.940  0.736  0.088  1.0
  O  O18  1  0.549  0.903  0.632  1.0
  O  O19  1  0.584  0.296  0.233  1.0
  O  O20  1  0.726  0.513  0.827  1.0
  O  O21  1  0.274  0.487  0.173  1.0
  O  O22  1  0.754  0.174  0.683  1.0
  O  O23  1  0.041  0.636  0.739  1.0
  O  O24  1  0.929  0.922  0.696  1.0
  O  O25  1  0.228  0.683  0.505  1.0
  O  O26  1  0.060  0.264  0.912  1.0
  O  O27  1  0.959  0.364  0.261  1.0
  O  O28  1  0.416  0.704  0.767  1.0
  O  O29  1  0.451  0.097  0.368  1.0
  O  O30  1  0.785  0.873  0.403  1.0
  O  O31  1  0.553  0.766  0.097  1.0
  O  O32  1  0.276  0.405  0.530  1.0
  O  O33  1  0.447  0.234  0.903  1.0
  O  O34  1  0.246  0.826  0.317  1.0
  O  O35  1  0.724  0.595  0.470  1.0
  O  O36  1  0.726  0.524  0.126  1.0
  O  O37  1  0.274  0.476  0.874  1.0
  O  O38  1  0.215  0.127  0.597  1.0
  O  O39  1  0.772  0.317  0.495  1.0
  F  F40  1  0.754  0.991  0.997  1.0
  F  F41  1  0.246  0.009  0.003  1.0
[/CIF]
.