#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000329
_chemical_name_systematic
;
Tribarium hexafluoroaluminate trifluoride - Ib
;
_chemical_formula_structural       'Ba3 (Al F6) F3'
_chemical_formula_sum              'Al Ba3 F9'
_publ_section_title
;
Crystal structure of a polytypic form of Ba~3~AlF~9~(form Ib)
;
loop_
_publ_author_name
  'Renaudin, J'
  'Ferey, G'
  'de=Kozak, A'
  'Samouel, M'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    28
_journal_year                      1991
_journal_page_first                373
_journal_page_last                 381
_cell_length_a                     10.063(9)
_cell_length_b                     5.567(6)
_cell_length_c                     14.88(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       833.6
_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
  Al3+   3.000
  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 0.4463(1) 0.25 0.3995(1) 1.  0 d
  Ba2   Ba2+   4 c 0.3306(1) 0.25 0.9577(1) 1.  0 d
  Ba3   Ba2+   4 c 0.2343(1) 0.25 0.6801(1) 1.  0 d
  Al1   Al3+   4 c 0.0236(3) 0.25 0.3320(2) 1.  0 d
  F1    F1-    4 c 0.3660(7) 0.25 0.2257(4) 1.  0 d
  F2    F1-    4 c 0.1728(7) 0.25 0.4001(4) 1.  0 d
  F3    F1-    4 c 0.1403(7) 0.25 0.8490(4) 1.  0 d
  F4    F1-    8 d 0.1489(5) -0.0029(8) 0.0440(3) 1.  0 d
  F5    F1-    8 d 0.4563(5) 0.0187(8) 0.0934(3) 1.  0 d
  F6    F1-    8 d 0.0837(5) 0.0204(8) 0.2601(4) 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   0.0112(3) 0. .0000(3) 0.0153(3) 0. 0.0109(3)
  Ba2   0.0115(3) 0. -0.0003(2) 0.0112(3) 0. 0.0125(3)
  Ba3   0.0136(3) 0. -0.0022(2) 0.0117(3) 0. 0.0099(3)
  Al1   0.0092(14) 0. 0.0001(12) 0.0098(13) 0. 0.0100(12)
  F1    0.0195(34) 0. 0.0078(30) 0.0310(39) 0. 0.0135(29)
  F2    0.0169(34) 0. -0.0067(28) 0.0171(36) 0. 0.0184(30)
  F3    0.0188(35) 0. -0.0033(30) 0.0400(44) 0. 0.0141(30)
  F4    0.0175(23) 0.0008(17) 0.0018(19) 0.0159(24) 0.0016(19) 0.0166(21)
  F5    0.0154(21) -0.0017(16) -0.0028(19) 0.0130(21) -0.0021(19) 0.0157(18)
  F6    0.0253(28) -0.0135(24) 0.0034(23) 0.0271(27) 0.0059(23) 0.0323(27)
_refine_ls_R_factor_all            0.028