#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/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
loop_
_publ_author_name
'Renaudin, A'
'Ferey, G'
'Kozak, A de'
'Samouel, M'
_publ_section_title
;
Polymorphic Ba₃AlF₉ : crystal structure of form I
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              571
_journal_page_last               580
_journal_volume                  27
_journal_year                    1990
_chemical_formula_structural     'Ba3 Al F9'
_chemical_formula_sum            'Al Ba3 F9'
_chemical_name_systematic        'Tribarium aluminium fluoride'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.706(2)
_cell_length_b                   5.599(1)
_cell_length_c                   15.173(2)
_cell_volume                     1674.1
_refine_ls_R_factor_all          0.048
_cod_database_code               1000288
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_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_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
F1- -1.000
