#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000288.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_1000288
_chemical_name_systematic          'Tribarium aluminium fluoride'
_chemical_formula_structural       'Ba3 Al F9'
_chemical_formula_sum              'Al Ba3 F9'
_publ_section_title
;
Polymorphic Ba~3~AlF~9~ : crystal structure of form I
;
loop_
_publ_author_name
  'Renaudin, A'
  'Ferey, G'
  'Kozak, A de'
  'Samouel, M'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    27
_journal_year                      1990
_journal_page_first                571
_journal_page_last                 580
_cell_length_a                     19.706(2)
_cell_length_b                     5.599(1)
_cell_length_c                     15.173(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1674.1
_cell_formula_units_Z              8
_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 0.1079(1) 0.25 0.1904(2) 1.  0 d
  Ba2   Ba2+   4 c 0.2426(1) 0.25 0.7881(2) 1.  0 d
  Ba3   Ba2+   4 c 0.3221(1) 0.25 0.5061(1) 1.  0 d
  Ba4   Ba2+   4 c 0.0310(1) 0.25 0.9075(1) 1.  0 d
  Ba5   Ba2+   4 c 0.3162(1) 0.25 0.0729(2) 1.  0 d
  Ba6   Ba2+   4 c 0.9967(1) 0.25 0.6233(1) 1.  0 d
  Al1   Al3+   4 c 0.1189(5) 0.25 0.4292(8) 1.  0 d
  Al2   Al3+   4 c 0.3876(6) 0.25 0.2787(7) 1.  0 d
  F1    F1-    4 c 0.4726(12) 0.25 0.3193(17) 1.  0 d
  F2    F1-    4 c 0.3004(11) 0.25 0.2531(15) 1.  0 d
  F3    F1-    4 c 0.1886(11) 0.25 0.5061(14) 1.  0 d
  F4    F1-    4 c 0.0460(12) 0.25 0.3563(16) 1.  0 d
  F5    F1-    4 c 0.2246(12) 0.25 0.9606(16) 1.  0 d
  F6    F1-    4 c 0.4433(11) 0.25 0.7237(14) 1.  0 d
  F7    F1-    8 d 0.2137(7) 0.9947(26) 0.1441(9) 1.  0 d
  F8    F1-    8 d 0.0737(7) 0.0017(29) 0.0458(10) 1.  0 d
  F9    F1-    8 d 0.3664(8) 0.0263(31) 0.3567(10) 1.  0 d
  F10   F1-    8 d 0.0789(7) 0.0226(30) 0.4936(9) 1.  0 d
  F11   F1-    8 d 0.1568(8) 0.0222(36) 0.3593(10) 1.  0 d
  F12   F1-    8 d 0.4025(9) 0.0264(37) 0.1964(11) 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   0.0136(13) 0. -0.0012(9) 0.0205(14) 0. 0.0076(11)
  Ba2   0.0125(12) 0. 0.0008(10) 0.0135(13) 0. 0.0068(11)
  Ba3   0.0127(12) 0. 0.0039(10) 0.0209(14) 0. 0.0108(11)
  Ba4   0.0137(12) 0. .000(1) 0.0153(13) 0. 0.0074(11)
  Ba5   0.0124(12) 0. -0.0005(10) 0.0123(13) 0. 0.0077(10)
  Ba6   0.0141(11) 0. -0.0018(10) 0.0145(12) 0. 0.0055(10)
  Al1   0.0068(54) 0. -0.0007(45) 0.0165(66) 0. 0.0088(51)
  Al2   0.0178(62) 0. -0.0040(54) 0.0146(61) 0. 0.0079(54)
_refine_ls_R_factor_all            0.048
_cod_database_code 1000288