#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000104.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_1000104
_chemical_name_systematic          'Tribarium aluminium fluoride - $-beta'
_chemical_formula_structural       'Ba3 Al F9'
_chemical_formula_sum              'Al Ba3 F9'
_publ_section_title
;
$-beta-Ba~3~AlF~9~, a complex structure determined from conventional X-
ray powder diffraction
;
loop_
_publ_author_name                  'Le Bail, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    103
_journal_year                      1993
_journal_page_first                287
_journal_page_last                 291
_cell_length_a                     7.5318(3)
_cell_length_b                     14.8674(7)
_cell_length_c                     14.5732(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1631.9
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n c 2'
_symmetry_Int_Tables_number        30
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,1/2+y,1/2+z'
  'x,1/2-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 0.5101(8) 0.1449(2) 0. 1.  0 d
  Ba2   Ba2+   4 c 0.7687(6) 0.0941(2) 0.4335(4) 1.  0 d
  Ba3   Ba2+   4 c 0.7489(7) 0.2751(2) 0.2230(4) 1.  0 d
  Ba4   Ba2+   4 c 0.2443(7) 0.1904(2) 0.3043(4) 1.  0 d
  Ba5   Ba2+   4 c 0.2604(8) 0.3919(2) 0.1003(4) 1.  0 d
  Ba6   Ba2+   2 a 0. 0. 0.1494(4) 1.  0 d
  Ba7   Ba2+   2 a 0. 0. 0.8285(4) 1.  0 d
  Al1   Al3+   4 c 0.9812(45) 0.6946(11) 0.5148(17) 1.  0 d
  Al2   Al3+   2 b 0.5 0. 0.7911(22) 1.  0 d
  Al3   Al3+   2 b 0.5 0. 0.2001(21) 1.  0 d
  F1    F1-    4 c 0.1175(40) 0.7724(21) 0.9205(23) 1.  0 d
  F2    F1-    4 c 0.9610(47) 0.1901(18) 0.5569(18) 1.  0 d
  F3    F1-    4 c 0.7923(39) 0.7379(19) 0.4643(21) 1.  0 d
  F4    F1-    4 c 0.1351(44) 0.1918(25) 0.1130(22) 1.  0 d
  F5    F1-    4 c 0.1658(41) 0.646(2) 0.5722(20) 1.  0 d
  F6    F1-    4 c 0.0916(33) 0.4178(18) 0.4908(24) 1.  0 d
  F7    F1-    4 c 0.4334(45) 0.1144(19) 0.7961(24) 1.  0 d
  F8    F1-    4 c 0.3274(42) 0.5367(19) 0.3851(23) 1.  0 d
  F9    F1-    4 c 0.3494(47) 0.5239(20) 0.2094(21) 1.  0 d
  F10   F1-    4 c 0.6844(44) 0.9887(19) 0.2849(22) 1.  0 d
  F11   F1-    4 c 0.4754(48) 0.8755(20) 0.1818(20) 1.  0 d
  F12   F1-    4 c 0.6472(39) 0.5062(25) 0.6063(22) 1.  0 d
  F13   F1-    4 c 0.0772(38) 0.1550(21) 0.7531(19) 1.  0 d
  F14   F1-    4 c 0.8698(29) 0.9220(17) 0.4343(18) 1.  0 d
  F15   F1-    4 c 0.9198(36) 0.1264(19) 0.2723(22) 1.  0 d
  F16   F1-    4 c 0.4611(38) 0.7172(15) 0.8609(19) 1.  0 d
  F17   F1-    4 c 0.4274(36) 0.8006(18) 0.4956(31) 1.  0 d
  F18   F1-    2 b 0.5 0. 0.5784(17) 1.  0 d
  F19   F1-    2 a 0. 0. 0.6168(22) 1.  0 d
_refine_ls_R_factor_all            0.029
_cod_database_code 1000104
_journal_paper_doi 10.1006/jssc.1993.1102