The crystal structure described by BaCaAlF7 crystallizes in the monoclinic P2/c space group. Ba(1) is bonded in a 11-coordinate geometry to one F(2), one F(6), one F(7), two equivalent F(4), three equivalent F(1), and three equivalent F(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. Al(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are seven inequivalent F sites. In the first F site, F(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Ca(2), and one Al(1) atom. In the second F site, F(7) is bonded in a trigonal planar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the third F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fourth F site, F(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Ca(2), and one Al(1) atom. In the fifth F site, F(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the sixth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. In the seventh F site, F(5) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(1) atom. is represented by the CIF card [CIF]
data_BaCaAlF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.466
_cell_length_b   5.438
_cell_length_c   19.619
_cell_angle_alpha   76.332
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   566.708
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.757  0.316  0.932  1.0
  Ba  Ba1  1  0.757  0.684  0.568  1.0
  Ba  Ba2  1  0.243  0.684  0.068  1.0
  Ba  Ba3  1  0.243  0.316  0.432  1.0
  Ca  Ca4  1  0.322  0.500  0.750  1.0
  Ca  Ca5  1  0.792  0.000  0.750  1.0
  Ca  Ca6  1  0.678  0.500  0.250  1.0
  Ca  Ca7  1  0.208  0.000  0.250  1.0
  Al  Al8  1  0.225  0.180  0.620  1.0
  Al  Al9  1  0.225  0.820  0.880  1.0
  Al  Al10  1  0.775  0.180  0.120  1.0
  Al  Al11  1  0.775  0.820  0.380  1.0
  F  F12  1  0.044  0.843  0.435  1.0
  F  F13  1  0.044  0.157  0.065  1.0
  F  F14  1  0.956  0.157  0.565  1.0
  F  F15  1  0.956  0.843  0.935  1.0
  F  F16  1  0.029  0.340  0.675  1.0
  F  F17  1  0.029  0.660  0.825  1.0
  F  F18  1  0.971  0.660  0.325  1.0
  F  F19  1  0.971  0.340  0.175  1.0
  F  F20  1  0.282  0.492  0.560  1.0
  F  F21  1  0.282  0.508  0.940  1.0
  F  F22  1  0.718  0.508  0.440  1.0
  F  F23  1  0.718  0.492  0.060  1.0
  F  F24  1  0.593  0.034  0.065  1.0
  F  F25  1  0.593  0.966  0.435  1.0
  F  F26  1  0.407  0.966  0.935  1.0
  F  F27  1  0.407  0.034  0.565  1.0
  F  F28  1  0.862  0.884  0.181  1.0
  F  F29  1  0.862  0.116  0.319  1.0
  F  F30  1  0.138  0.116  0.819  1.0
  F  F31  1  0.138  0.884  0.681  1.0
  F  F32  1  0.481  0.763  0.826  1.0
  F  F33  1  0.481  0.237  0.674  1.0
  F  F34  1  0.519  0.237  0.174  1.0
  F  F35  1  0.519  0.763  0.326  1.0
  F  F36  1  0.363  0.724  0.193  1.0
  F  F37  1  0.363  0.276  0.307  1.0
  F  F38  1  0.637  0.276  0.807  1.0
  F  F39  1  0.637  0.724  0.693  1.0
[/CIF]
.
The crystal structure described by BaCaAlF7 crystallizes in the monoclinic P2/c space group. Ba(1) is bonded in a 11-coordinate geometry to one F(2), one F(6), one F(7), two equivalent F(4), three equivalent F(1), and three equivalent F(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. Al(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are seven inequivalent F sites. In the first F site, F(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Ca(2), and one Al(1) atom. In the second F site, F(7) is bonded in a trigonal planar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the third F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fourth F site, F(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Ca(2), and one Al(1) atom. In the fifth F site, F(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the sixth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. In the seventh F site, F(5) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(1) atom. is represented by the CIF card [CIF]
data_BaCaAlF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.466
_cell_length_b   5.438
_cell_length_c   19.619
_cell_angle_alpha   76.332
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   566.708
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.757  0.316  0.932  1.0
  Ba  Ba1  1  0.757  0.684  0.568  1.0
  Ba  Ba2  1  0.243  0.684  0.068  1.0
  Ba  Ba3  1  0.243  0.316  0.432  1.0
  Ca  Ca4  1  0.322  0.500  0.750  1.0
  Ca  Ca5  1  0.792  0.000  0.750  1.0
  Ca  Ca6  1  0.678  0.500  0.250  1.0
  Ca  Ca7  1  0.208  0.000  0.250  1.0
  Al  Al8  1  0.225  0.180  0.620  1.0
  Al  Al9  1  0.225  0.820  0.880  1.0
  Al  Al10  1  0.775  0.180  0.120  1.0
  Al  Al11  1  0.775  0.820  0.380  1.0
  F  F12  1  0.044  0.843  0.435  1.0
  F  F13  1  0.044  0.157  0.065  1.0
  F  F14  1  0.956  0.157  0.565  1.0
  F  F15  1  0.956  0.843  0.935  1.0
  F  F16  1  0.029  0.340  0.675  1.0
  F  F17  1  0.029  0.660  0.825  1.0
  F  F18  1  0.971  0.660  0.325  1.0
  F  F19  1  0.971  0.340  0.175  1.0
  F  F20  1  0.282  0.492  0.560  1.0
  F  F21  1  0.282  0.508  0.940  1.0
  F  F22  1  0.718  0.508  0.440  1.0
  F  F23  1  0.718  0.492  0.060  1.0
  F  F24  1  0.593  0.034  0.065  1.0
  F  F25  1  0.593  0.966  0.435  1.0
  F  F26  1  0.407  0.966  0.935  1.0
  F  F27  1  0.407  0.034  0.565  1.0
  F  F28  1  0.862  0.884  0.181  1.0
  F  F29  1  0.862  0.116  0.319  1.0
  F  F30  1  0.138  0.116  0.819  1.0
  F  F31  1  0.138  0.884  0.681  1.0
  F  F32  1  0.481  0.763  0.826  1.0
  F  F33  1  0.481  0.237  0.674  1.0
  F  F34  1  0.519  0.237  0.174  1.0
  F  F35  1  0.519  0.763  0.326  1.0
  F  F36  1  0.363  0.724  0.193  1.0
  F  F37  1  0.363  0.276  0.307  1.0
  F  F38  1  0.637  0.276  0.807  1.0
  F  F39  1  0.637  0.724  0.693  1.0
[/CIF]
.