The crystal structure described by BaCaSnF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to one F(1), one F(2), one F(5), two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Ca(1) is bonded in a 7-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. Sn(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Sn(1) atom. In the second F site, F(2) is bonded in a distorted water-like geometry to one Ba(1), one Ca(1), and one Sn(1) atom. In the third F site, F(3) is bonded to two equivalent Ba(1), one Ca(1), and one Sn(1) atom to form distorted corner-sharing FBa2CaSn tetrahedra. In the fourth F site, F(4) is bonded to two equivalent Ba(1), one Ca(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing FBa2CaSn tetrahedra. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Sn(1) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Sn(1) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaSnF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.800
_cell_length_b   5.915
_cell_length_c   9.952
_cell_angle_alpha   88.330
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   635.515
_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  0.320  0.732  0.502  1.0
  Ba  Ba1  1  0.820  0.268  0.998  1.0
  Ba  Ba2  1  0.680  0.268  0.498  1.0
  Ba  Ba3  1  0.180  0.732  0.002  1.0
  Ca  Ca4  1  0.415  0.288  0.818  1.0
  Ca  Ca5  1  0.915  0.712  0.682  1.0
  Ca  Ca6  1  0.085  0.288  0.318  1.0
  Ca  Ca7  1  0.585  0.712  0.182  1.0
  Sn  Sn8  1  0.608  0.781  0.793  1.0
  Sn  Sn9  1  0.392  0.219  0.207  1.0
  Sn  Sn10  1  0.892  0.781  0.293  1.0
  Sn  Sn11  1  0.108  0.219  0.707  1.0
  F  F12  1  0.416  0.907  0.107  1.0
  F  F13  1  0.051  0.645  0.399  1.0
  F  F14  1  0.741  0.493  0.749  1.0
  F  F15  1  0.259  0.507  0.251  1.0
  F  F16  1  0.493  0.009  0.357  1.0
  F  F17  1  0.793  0.718  0.485  1.0
  F  F18  1  0.770  0.981  0.726  1.0
  F  F19  1  0.993  0.991  0.143  1.0
  F  F20  1  0.449  0.645  0.899  1.0
  F  F21  1  0.241  0.507  0.751  1.0
  F  F22  1  0.084  0.907  0.607  1.0
  F  F23  1  0.584  0.093  0.893  1.0
  F  F24  1  0.270  0.019  0.774  1.0
  F  F25  1  0.996  0.514  0.859  1.0
  F  F26  1  0.507  0.991  0.643  1.0
  F  F27  1  0.007  0.009  0.857  1.0
  F  F28  1  0.230  0.019  0.274  1.0
  F  F29  1  0.916  0.093  0.393  1.0
  F  F30  1  0.496  0.486  0.641  1.0
  F  F31  1  0.949  0.355  0.601  1.0
  F  F32  1  0.004  0.486  0.141  1.0
  F  F33  1  0.730  0.981  0.226  1.0
  F  F34  1  0.504  0.514  0.359  1.0
  F  F35  1  0.293  0.282  0.015  1.0
  F  F36  1  0.207  0.282  0.515  1.0
  F  F37  1  0.707  0.718  0.985  1.0
  F  F38  1  0.551  0.355  0.101  1.0
  F  F39  1  0.759  0.493  0.249  1.0
[/CIF]
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The crystal structure described by BaCaSnF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to one F(1), one F(2), one F(5), two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Ca(1) is bonded in a 7-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. Sn(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Sn(1) atom. In the second F site, F(2) is bonded in a distorted water-like geometry to one Ba(1), one Ca(1), and one Sn(1) atom. In the third F site, F(3) is bonded to two equivalent Ba(1), one Ca(1), and one Sn(1) atom to form distorted corner-sharing FBa2CaSn tetrahedra. In the fourth F site, F(4) is bonded to two equivalent Ba(1), one Ca(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing FBa2CaSn tetrahedra. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Sn(1) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Sn(1) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaSnF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.800
_cell_length_b   5.915
_cell_length_c   9.952
_cell_angle_alpha   88.330
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   635.515
_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  0.320  0.732  0.502  1.0
  Ba  Ba1  1  0.820  0.268  0.998  1.0
  Ba  Ba2  1  0.680  0.268  0.498  1.0
  Ba  Ba3  1  0.180  0.732  0.002  1.0
  Ca  Ca4  1  0.415  0.288  0.818  1.0
  Ca  Ca5  1  0.915  0.712  0.682  1.0
  Ca  Ca6  1  0.085  0.288  0.318  1.0
  Ca  Ca7  1  0.585  0.712  0.182  1.0
  Sn  Sn8  1  0.608  0.781  0.793  1.0
  Sn  Sn9  1  0.392  0.219  0.207  1.0
  Sn  Sn10  1  0.892  0.781  0.293  1.0
  Sn  Sn11  1  0.108  0.219  0.707  1.0
  F  F12  1  0.416  0.907  0.107  1.0
  F  F13  1  0.051  0.645  0.399  1.0
  F  F14  1  0.741  0.493  0.749  1.0
  F  F15  1  0.259  0.507  0.251  1.0
  F  F16  1  0.493  0.009  0.357  1.0
  F  F17  1  0.793  0.718  0.485  1.0
  F  F18  1  0.770  0.981  0.726  1.0
  F  F19  1  0.993  0.991  0.143  1.0
  F  F20  1  0.449  0.645  0.899  1.0
  F  F21  1  0.241  0.507  0.751  1.0
  F  F22  1  0.084  0.907  0.607  1.0
  F  F23  1  0.584  0.093  0.893  1.0
  F  F24  1  0.270  0.019  0.774  1.0
  F  F25  1  0.996  0.514  0.859  1.0
  F  F26  1  0.507  0.991  0.643  1.0
  F  F27  1  0.007  0.009  0.857  1.0
  F  F28  1  0.230  0.019  0.274  1.0
  F  F29  1  0.916  0.093  0.393  1.0
  F  F30  1  0.496  0.486  0.641  1.0
  F  F31  1  0.949  0.355  0.601  1.0
  F  F32  1  0.004  0.486  0.141  1.0
  F  F33  1  0.730  0.981  0.226  1.0
  F  F34  1  0.504  0.514  0.359  1.0
  F  F35  1  0.293  0.282  0.015  1.0
  F  F36  1  0.207  0.282  0.515  1.0
  F  F37  1  0.707  0.718  0.985  1.0
  F  F38  1  0.551  0.355  0.101  1.0
  F  F39  1  0.759  0.493  0.249  1.0
[/CIF]
.