The material structure described by BaZrF6 crystallizes in the orthorhombic Cmme space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(2) and eight equivalent F(1) atoms. Zr(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_BaZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.466
_cell_length_b   6.921
_cell_length_c   6.921
_cell_angle_alpha   113.124
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.778
_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
  Ba  Ba0  1  0.436  0.750  0.250  1.0
  Ba  Ba1  1  0.564  0.250  0.750  1.0
  Zr  Zr2  1  0.000  0.750  0.750  1.0
  Zr  Zr3  1  0.000  0.250  0.250  1.0
  F  F4  1  0.752  0.434  0.181  1.0
  F  F5  1  0.752  0.066  0.319  1.0
  F  F6  1  0.248  0.181  0.434  1.0
  F  F7  1  0.248  0.319  0.066  1.0
  F  F8  1  0.842  0.435  0.565  1.0
  F  F9  1  0.842  0.065  0.935  1.0
  F  F10  1  0.158  0.565  0.435  1.0
  F  F11  1  0.158  0.935  0.065  1.0
  F  F12  1  0.752  0.681  0.934  1.0
  F  F13  1  0.752  0.819  0.566  1.0
  F  F14  1  0.248  0.934  0.681  1.0
  F  F15  1  0.248  0.566  0.819  1.0
[/CIF]
.
The material structure described by BaZrF6 crystallizes in the orthorhombic Cmme space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(2) and eight equivalent F(1) atoms. Zr(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_BaZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.466
_cell_length_b   6.921
_cell_length_c   6.921
_cell_angle_alpha   113.124
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.778
_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
  Ba  Ba0  1  0.436  0.750  0.250  1.0
  Ba  Ba1  1  0.564  0.250  0.750  1.0
  Zr  Zr2  1  0.000  0.750  0.750  1.0
  Zr  Zr3  1  0.000  0.250  0.250  1.0
  F  F4  1  0.752  0.434  0.181  1.0
  F  F5  1  0.752  0.066  0.319  1.0
  F  F6  1  0.248  0.181  0.434  1.0
  F  F7  1  0.248  0.319  0.066  1.0
  F  F8  1  0.842  0.435  0.565  1.0
  F  F9  1  0.842  0.065  0.935  1.0
  F  F10  1  0.158  0.565  0.435  1.0
  F  F11  1  0.158  0.935  0.065  1.0
  F  F12  1  0.752  0.681  0.934  1.0
  F  F13  1  0.752  0.819  0.566  1.0
  F  F14  1  0.248  0.934  0.681  1.0
  F  F15  1  0.248  0.566  0.819  1.0
[/CIF]
.