data_1000152
_chemical_name_systematic          'Dibarium zirconium fluoride - $-alpha'
_chemical_formula_structural       'Ba2 Zr F8'
_chemical_formula_sum              'Ba2 F8 Zr'
_publ_section_title
;
Synthesis and crystal structure of $-alpha-(Ba2 Zr F8) and Pb2 Zr F8
determined ab initio from synchrotron and neutron powder diffraction
data
;
loop_
_publ_author_name
  'Le Bail, A'
  'Laval, J-P'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    35
_journal_year                      1998
_journal_page_first                357
_journal_page_last                 372
_cell_length_a                     9.7401(2)
_cell_length_b                     5.6167(1)
_cell_length_c                     11.8839(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       650.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Zr4+   4.000
  F1-   -1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   4 c 0.8624(5) 0.25 0.9404(4) 1.  0 d
  Ba2   Ba2+   4 c 0.4468(4) 0.25 0.1603(3) 1.  0 d
  Zr1   Zr4+   4 c 0.2430(3) 0.25 0.8599(3) 1.  0 d
  F1    F1-    8 d 0.0937(2) 0.5117(5) 0.8639(3) 1.  0 d
  F2    F1-    8 d 0.1418(3) 0.9866(5) 0.4634(2) 1.  0 d
  F3    F1-    8 d 0.3443(3) 0.4868(6) 0.7544(2) 1.  0 d
  F4    F1-    4 c 0.1491(5) 0.25 0.0284(3) 1.  0 d
  F5    F1-    4 c 0.1372(4) 0.25 0.6936(3) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0227(24) 0. -0.0033(18) 0.0068(19) 0. 0.0089(19)
  Ba2   0.0235(23) 0. -0.0029(18) 0.0085(17) 0. 0.0084(23)
  Zr1   0.0147(17) 0. 0.0002(16) 0.0148(13) 0. 0.0109(12)
  F1    0.0205(13) 0.0059(11) -0.0041(13) 0.0127(12) -0.0040(18) 0.0221(14)
  F2    0.0245(15) 0.0099(16) 0.0058(12) 0.0163(16) -0.0006(15) 0.0230(15)
  F3    0.0399(17) -0.0210(14) 0.0101(22) 0.0268(17) 0.0005(16) 0.0184(14)
  F4    0.0344(24) 0. 0.0126(22) 0.0162(22) 0. 0.0164(22)
  F5    0.0180(22) 0. 0.0045(19) 0.0225(28) 0. 0.0200(24)
_refine_ls_R_factor_all            0.024