The material structure described by KCa7Si3(O4F)3 crystallizes in the trigonal P31c space group. K(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent F(1) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent O(4) atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent Si(1)O4 tetrahedra and faces with two equivalent Ca(1)O6 pentagonal pyramids. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 pentagonal pyramids. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one Si(1) atom. In the second O site, O(4) is bonded to one Ca(3), two equivalent Ca(1), and one Si(1) atom to form distorted OCa3Si tetrahedra that share corners with two equivalent F(1)KCa4 square pyramids, corners with six equivalent O(4)Ca3Si tetrahedra, and edges with two equivalent O(4)Ca3Si tetrahedra. In the third O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one Ca(3), two equivalent Ca(2), and one Si(1) atom. In the fourth O site, O(2) is bonded in a 6-coordinate geometry to one K(1), two equivalent Ca(2), two equivalent Ca(3), and one Si(1) atom. F(1) is bonded to one K(1), two equivalent Ca(2), and two equivalent Ca(3) atoms to form FKCa4 square pyramids that share corners with two equivalent F(1)KCa4 square pyramids, corners with two equivalent O(4)Ca3Si tetrahedra, and edges with two equivalent F(1)KCa4 square pyramids. is represented by the CIF card [CIF]
data_KCa7Si3(O4F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.929
_cell_length_b   10.929
_cell_length_c   6.700
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   693.116
_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
  K  K0  1  0.333  0.667  0.189  1.0
  K  K1  1  0.667  0.333  0.689  1.0
  Ca  Ca2  1  0.000  0.000  0.153  1.0
  Ca  Ca3  1  0.000  0.000  0.653  1.0
  Ca  Ca4  1  0.939  0.457  0.055  1.0
  Ca  Ca5  1  0.519  0.061  0.055  1.0
  Ca  Ca6  1  0.543  0.481  0.055  1.0
  Ca  Ca7  1  0.481  0.543  0.555  1.0
  Ca  Ca8  1  0.457  0.939  0.555  1.0
  Ca  Ca9  1  0.061  0.519  0.555  1.0
  Ca  Ca10  1  0.825  0.632  0.372  1.0
  Ca  Ca11  1  0.807  0.175  0.372  1.0
  Ca  Ca12  1  0.368  0.193  0.372  1.0
  Ca  Ca13  1  0.193  0.368  0.872  1.0
  Ca  Ca14  1  0.632  0.825  0.872  1.0
  Ca  Ca15  1  0.175  0.807  0.872  1.0
  Si  Si16  1  0.154  0.816  0.351  1.0
  Si  Si17  1  0.662  0.846  0.351  1.0
  Si  Si18  1  0.184  0.338  0.351  1.0
  Si  Si19  1  0.338  0.184  0.851  1.0
  Si  Si20  1  0.816  0.154  0.851  1.0
  Si  Si21  1  0.846  0.662  0.851  1.0
  O  O22  1  0.218  0.771  0.543  1.0
  O  O23  1  0.553  0.782  0.543  1.0
  O  O24  1  0.229  0.447  0.543  1.0
  O  O25  1  0.447  0.229  0.043  1.0
  O  O26  1  0.771  0.218  0.043  1.0
  O  O27  1  0.782  0.553  0.043  1.0
  O  O28  1  0.073  0.671  0.215  1.0
  O  O29  1  0.598  0.927  0.215  1.0
  O  O30  1  0.329  0.402  0.215  1.0
  O  O31  1  0.402  0.329  0.715  1.0
  O  O32  1  0.671  0.073  0.715  1.0
  O  O33  1  0.927  0.598  0.715  1.0
  O  O34  1  0.287  0.944  0.225  1.0
  O  O35  1  0.657  0.713  0.225  1.0
  O  O36  1  0.056  0.343  0.225  1.0
  O  O37  1  0.343  0.056  0.725  1.0
  O  O38  1  0.944  0.287  0.725  1.0
  O  O39  1  0.713  0.657  0.725  1.0
  O  O40  1  0.827  0.966  0.410  1.0
  O  O41  1  0.139  0.173  0.410  1.0
  O  O42  1  0.034  0.861  0.410  1.0
  O  O43  1  0.861  0.034  0.910  1.0
  O  O44  1  0.966  0.827  0.910  1.0
  O  O45  1  0.173  0.139  0.910  1.0
  F  F46  1  0.152  0.563  0.883  1.0
  F  F47  1  0.412  0.848  0.883  1.0
  F  F48  1  0.437  0.588  0.883  1.0
  F  F49  1  0.588  0.437  0.383  1.0
  F  F50  1  0.563  0.152  0.383  1.0
  F  F51  1  0.848  0.412  0.383  1.0
[/CIF]
.
The material structure described by KCa7Si3(O4F)3 crystallizes in the trigonal P31c space group. K(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent F(1) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent O(4) atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent Si(1)O4 tetrahedra and faces with two equivalent Ca(1)O6 pentagonal pyramids. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 pentagonal pyramids. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one Si(1) atom. In the second O site, O(4) is bonded to one Ca(3), two equivalent Ca(1), and one Si(1) atom to form distorted OCa3Si tetrahedra that share corners with two equivalent F(1)KCa4 square pyramids, corners with six equivalent O(4)Ca3Si tetrahedra, and edges with two equivalent O(4)Ca3Si tetrahedra. In the third O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one Ca(3), two equivalent Ca(2), and one Si(1) atom. In the fourth O site, O(2) is bonded in a 6-coordinate geometry to one K(1), two equivalent Ca(2), two equivalent Ca(3), and one Si(1) atom. F(1) is bonded to one K(1), two equivalent Ca(2), and two equivalent Ca(3) atoms to form FKCa4 square pyramids that share corners with two equivalent F(1)KCa4 square pyramids, corners with two equivalent O(4)Ca3Si tetrahedra, and edges with two equivalent F(1)KCa4 square pyramids. is represented by the CIF card [CIF]
data_KCa7Si3(O4F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.929
_cell_length_b   10.929
_cell_length_c   6.700
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   693.116
_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
  K  K0  1  0.333  0.667  0.189  1.0
  K  K1  1  0.667  0.333  0.689  1.0
  Ca  Ca2  1  0.000  0.000  0.153  1.0
  Ca  Ca3  1  0.000  0.000  0.653  1.0
  Ca  Ca4  1  0.939  0.457  0.055  1.0
  Ca  Ca5  1  0.519  0.061  0.055  1.0
  Ca  Ca6  1  0.543  0.481  0.055  1.0
  Ca  Ca7  1  0.481  0.543  0.555  1.0
  Ca  Ca8  1  0.457  0.939  0.555  1.0
  Ca  Ca9  1  0.061  0.519  0.555  1.0
  Ca  Ca10  1  0.825  0.632  0.372  1.0
  Ca  Ca11  1  0.807  0.175  0.372  1.0
  Ca  Ca12  1  0.368  0.193  0.372  1.0
  Ca  Ca13  1  0.193  0.368  0.872  1.0
  Ca  Ca14  1  0.632  0.825  0.872  1.0
  Ca  Ca15  1  0.175  0.807  0.872  1.0
  Si  Si16  1  0.154  0.816  0.351  1.0
  Si  Si17  1  0.662  0.846  0.351  1.0
  Si  Si18  1  0.184  0.338  0.351  1.0
  Si  Si19  1  0.338  0.184  0.851  1.0
  Si  Si20  1  0.816  0.154  0.851  1.0
  Si  Si21  1  0.846  0.662  0.851  1.0
  O  O22  1  0.218  0.771  0.543  1.0
  O  O23  1  0.553  0.782  0.543  1.0
  O  O24  1  0.229  0.447  0.543  1.0
  O  O25  1  0.447  0.229  0.043  1.0
  O  O26  1  0.771  0.218  0.043  1.0
  O  O27  1  0.782  0.553  0.043  1.0
  O  O28  1  0.073  0.671  0.215  1.0
  O  O29  1  0.598  0.927  0.215  1.0
  O  O30  1  0.329  0.402  0.215  1.0
  O  O31  1  0.402  0.329  0.715  1.0
  O  O32  1  0.671  0.073  0.715  1.0
  O  O33  1  0.927  0.598  0.715  1.0
  O  O34  1  0.287  0.944  0.225  1.0
  O  O35  1  0.657  0.713  0.225  1.0
  O  O36  1  0.056  0.343  0.225  1.0
  O  O37  1  0.343  0.056  0.725  1.0
  O  O38  1  0.944  0.287  0.725  1.0
  O  O39  1  0.713  0.657  0.725  1.0
  O  O40  1  0.827  0.966  0.410  1.0
  O  O41  1  0.139  0.173  0.410  1.0
  O  O42  1  0.034  0.861  0.410  1.0
  O  O43  1  0.861  0.034  0.910  1.0
  O  O44  1  0.966  0.827  0.910  1.0
  O  O45  1  0.173  0.139  0.910  1.0
  F  F46  1  0.152  0.563  0.883  1.0
  F  F47  1  0.412  0.848  0.883  1.0
  F  F48  1  0.437  0.588  0.883  1.0
  F  F49  1  0.588  0.437  0.383  1.0
  F  F50  1  0.563  0.152  0.383  1.0
  F  F51  1  0.848  0.412  0.383  1.0
[/CIF]
.