data_BaCaTiF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   10.4
_cell_length_c   10.09
_cell_angle_alpha   90.0
_cell_angle_beta   92.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaTiF7
_chemical_formula_sum   'Ba4 Ca4 Ti4 F28'
_cell_volume   620.32
_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  0.07  0.38  0.01  1.0
  Ba  Ba1  1  0.6  0.59  0.03  1.0
  Ba  Ba2  1  0.36  0.02  0.07  1.0
  Ba  Ba3  1  0.83  0.82  0.05  1.0
  Ca  Ca4  1  0.69  0.22  0.83  1.0
  Ca  Ca5  1  0.99  0.42  0.21  1.0
  Ca  Ca6  1  0.45  0.98  0.87  1.0
  Ca  Ca7  1  0.74  0.18  0.25  1.0
  Ti  Ti8  1  0.7  0.42  0.93  1.0
  Ti  Ti9  1  0.73  0.98  0.15  1.0
  Ti  Ti10  1  0.46  0.18  0.97  1.0
  Ti  Ti11  1  0.98  0.22  0.11  1.0
  F  F12  1  0.87  0.42  0.98  1.0
  F  F13  1  0.57  0.48  0.34  1.0
  F  F14  1  0.97  0.34  0.58  1.0
  F  F15  1  0.46  0.06  0.5  1.0
  F  F16  1  0.26  0.78  0.47  1.0
  F  F17  1  0.04  0.32  0.25  1.0
  F  F18  1  0.72  0.08  0.56  1.0
  F  F19  1  0.94  0.99  0.65  1.0
  F  F20  1  0.81  0.72  0.3  1.0
  F  F21  1  0.7  0.14  0.46  1.0
  F  F22  1  0.11  0.79  0.94  1.0
  F  F23  1  0.57  0.99  0.1  1.0
  F  F24  1  0.95  0.88  0.48  1.0
  F  F25  1  0.52  1.0  0.16  1.0
  F  F26  1  0.18  0.62  0.61  1.0
  F  F27  1  0.5  0.42  0.43  1.0
  F  F28  1  0.71  0.33  0.52  1.0
  F  F29  1  0.32  0.62  0.14  1.0
  F  F30  1  0.15  0.8  0.88  1.0
  F  F31  1  0.86  0.92  0.74  1.0
  F  F32  1  0.91  0.41  0.92  1.0
  F  F33  1  0.48  0.53  0.6  1.0
  F  F34  1  0.28  0.61  0.2  1.0
  F  F35  1  0.15  0.12  0.87  1.0
  F  F36  1  0.39  0.08  0.83  1.0
  F  F37  1  0.28  0.28  0.21  1.0
  F  F38  1  0.62  0.69  0.78  1.0
  F  F39  1  0.73  0.27  0.62  1.0

data_BaCaTiF7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.91
_cell_length_b   10.09
_cell_length_c   10.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.74
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaCaTiF7
_chemical_formula_sum   'Ba4 Ca4 Ti4 F28'
_cell_volume   620.32
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.11  0.51  0.12  1.0
  Ba  Ba1  2  0.35  0.47  0.68  1.0
  Ca  Ca2  2  0.03  0.71  0.48  1.0
  Ca  Ca3  2  0.27  0.67  0.72  1.0
  Ti  Ti4  2  0.02  0.61  0.28  1.0
  Ti  Ti5  2  0.26  0.57  0.52  1.0
  F  F6  2  0.01  0.02  0.38  1.0
  F  F7  2  0.02  0.08  0.56  1.0
  F  F8  2  0.09  0.76  0.02  1.0
  F  F9  2  0.15  0.2  0.22  1.0
  F  F10  2  0.15  0.44  0.71  1.0
  F  F11  2  0.2  0.38  0.7  1.0
  F  F12  2  0.22  0.11  0.28  1.0
  F  F13  2  0.23  0.94  0.17  1.0
  F  F14  2  0.26  0.04  0.64  1.0
  F  F15  2  0.33  0.71  0.62  1.0
  F  F16  2  0.39  0.4  0.08  1.0
  F  F17  2  0.43  0.33  0.42  1.0
  F  F18  2  0.44  0.34  0.09  1.0
  F  F19  2  0.46  0.07  0.92  1.0

Ba Ba Ba Ba Ca Ca Ca Ca Ti Ti Ti Ti F F F F F F F F F F F F F F F F F F F F F F F F F F F F
(BaCaTiF6)2F2 crystallizes in the triclinic P-1 space group. The structure consists of four hydrofluoric acid atoms inside a BaCaTiF6 framework. In the BaCaTiF6 framework, there are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one F(1), one F(10), one F(12), and one F(14) atom. The Ba(1)-F(1) bond length is 1.27 Å. The Ba(1)-F(10) bond length is 3.11 Å. The Ba(1)-F(12) bond length is 1.29 Å. The Ba(1)-F(14) bond length is 2.53 Å. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one F(10) and two equivalent F(8) atoms. The Ba(2)-F(10) bond length is 2.05 Å. There is one shorter (2.71 Å) and one longer (3.22 Å) Ba(2)-F(8) bond length. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(2), one F(12), one F(14), one F(5), and one F(9) atom. The Ca(1)-Ti(1) bond length is 2.30 Å. The Ca(1)-Ti(2) bond length is 2.03 Å. The Ca(1)-F(12) bond length is 2.47 Å. The Ca(1)-F(14) bond length is 2.92 Å. The Ca(1)-F(5) bond length is 2.30 Å. The Ca(1)-F(9) bond length is 2.21 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one F(13), one F(2), and one F(5) atom. The Ca(2)-F(13) bond length is 2.58 Å. The Ca(2)-F(2) bond length is 2.92 Å. The Ca(2)-F(5) bond length is 1.16 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Ca(1), one F(1), and one F(12) atom. The Ti(1)-F(1) bond length is 1.09 Å. The Ti(1)-F(12) bond length is 1.30 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ca(1), one F(5), and two equivalent F(14) atoms. The Ti(2)-F(5) bond length is 1.79 Å. There is one shorter (2.14 Å) and one longer (2.82 Å) Ti(2)-F(14) bond length. There are twelve inequivalent F sites. In the first F site, F(14) is bonded in a 5-coordinate geometry to one Ba(1), one Ca(1), two equivalent Ti(2), and one F(5) atom. The F(14)-F(5) bond length is 1.56 Å. In the second F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ti(1), and one F(12) atom. The F(1)-F(12) bond length is 0.70 Å. In the third F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Ca(2) and one F(7) atom. The F(2)-F(7) bond length is 1.22 Å. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to one F(6) and one F(9) atom. The F(3)-F(6) bond length is 1.66 Å. The F(3)-F(9) bond length is 1.68 Å. In the fifth F site, F(5) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), one Ti(2), and one F(14) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one F(3), one F(7), and one F(9) atom. The F(6)-F(7) bond length is 1.82 Å. The F(6)-F(9) bond length is 1.21 Å. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one F(2) and one F(6) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to two equivalent Ba(2) atoms. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Ca(1), one F(3), and one F(6) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one F(13) atom. The F(10)-F(13) bond length is 0.70 Å. In the eleventh F site, F(12) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Ti(1), and one F(1) atom. In the twelfth F site, F(13) is bonded in a bent 120 degrees geometry to one Ca(2) and one F(10) atom.