The structure described by BaZrF6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to one F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. Zr(1) is bonded in a 7-coordinate geometry to one F(1), one F(3), one F(4), one F(5), one F(6), and two equivalent F(2) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Zr(1) atom. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Zr(1) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Zr(1) atom. is represented by the CIF card [CIF]
data_BaZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.498
_cell_length_b   6.522
_cell_length_c   9.218
_cell_angle_alpha   52.730
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   454.409
_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  0.319  0.588  0.639  1.0
  Ba  Ba1  1  0.181  0.588  0.139  1.0
  Ba  Ba2  1  0.681  0.412  0.361  1.0
  Ba  Ba3  1  0.819  0.412  0.861  1.0
  Zr  Zr4  1  0.464  0.120  0.136  1.0
  Zr  Zr5  1  0.036  0.120  0.636  1.0
  Zr  Zr6  1  0.536  0.880  0.864  1.0
  Zr  Zr7  1  0.964  0.880  0.364  1.0
  F  F8  1  0.104  0.075  0.859  1.0
  F  F9  1  0.123  0.017  0.471  1.0
  F  F10  1  0.468  0.547  0.114  1.0
  F  F11  1  0.396  0.075  0.359  1.0
  F  F12  1  0.156  0.838  0.290  1.0
  F  F13  1  0.532  0.453  0.886  1.0
  F  F14  1  0.219  0.319  0.529  1.0
  F  F15  1  0.656  0.162  0.210  1.0
  F  F16  1  0.032  0.547  0.614  1.0
  F  F17  1  0.460  0.727  0.322  1.0
  F  F18  1  0.960  0.273  0.178  1.0
  F  F19  1  0.877  0.983  0.529  1.0
  F  F20  1  0.719  0.681  0.971  1.0
  F  F21  1  0.623  0.983  0.029  1.0
  F  F22  1  0.896  0.925  0.141  1.0
  F  F23  1  0.781  0.681  0.471  1.0
  F  F24  1  0.281  0.319  0.029  1.0
  F  F25  1  0.377  0.017  0.971  1.0
  F  F26  1  0.040  0.727  0.822  1.0
  F  F27  1  0.604  0.925  0.641  1.0
  F  F28  1  0.344  0.838  0.790  1.0
  F  F29  1  0.540  0.273  0.678  1.0
  F  F30  1  0.968  0.453  0.386  1.0
  F  F31  1  0.844  0.162  0.710  1.0
[/CIF]
.
The structure described by BaZrF6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to one F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. Zr(1) is bonded in a 7-coordinate geometry to one F(1), one F(3), one F(4), one F(5), one F(6), and two equivalent F(2) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Zr(1) atom. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Zr(1) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Zr(1) atom. is represented by the CIF card [CIF]
data_BaZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.498
_cell_length_b   6.522
_cell_length_c   9.218
_cell_angle_alpha   52.730
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   454.409
_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  0.319  0.588  0.639  1.0
  Ba  Ba1  1  0.181  0.588  0.139  1.0
  Ba  Ba2  1  0.681  0.412  0.361  1.0
  Ba  Ba3  1  0.819  0.412  0.861  1.0
  Zr  Zr4  1  0.464  0.120  0.136  1.0
  Zr  Zr5  1  0.036  0.120  0.636  1.0
  Zr  Zr6  1  0.536  0.880  0.864  1.0
  Zr  Zr7  1  0.964  0.880  0.364  1.0
  F  F8  1  0.104  0.075  0.859  1.0
  F  F9  1  0.123  0.017  0.471  1.0
  F  F10  1  0.468  0.547  0.114  1.0
  F  F11  1  0.396  0.075  0.359  1.0
  F  F12  1  0.156  0.838  0.290  1.0
  F  F13  1  0.532  0.453  0.886  1.0
  F  F14  1  0.219  0.319  0.529  1.0
  F  F15  1  0.656  0.162  0.210  1.0
  F  F16  1  0.032  0.547  0.614  1.0
  F  F17  1  0.460  0.727  0.322  1.0
  F  F18  1  0.960  0.273  0.178  1.0
  F  F19  1  0.877  0.983  0.529  1.0
  F  F20  1  0.719  0.681  0.971  1.0
  F  F21  1  0.623  0.983  0.029  1.0
  F  F22  1  0.896  0.925  0.141  1.0
  F  F23  1  0.781  0.681  0.471  1.0
  F  F24  1  0.281  0.319  0.029  1.0
  F  F25  1  0.377  0.017  0.971  1.0
  F  F26  1  0.040  0.727  0.822  1.0
  F  F27  1  0.604  0.925  0.641  1.0
  F  F28  1  0.344  0.838  0.790  1.0
  F  F29  1  0.540  0.273  0.678  1.0
  F  F30  1  0.968  0.453  0.386  1.0
  F  F31  1  0.844  0.162  0.710  1.0
[/CIF]
.