#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000329.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
loop_
_publ_author_name
'Renaudin, J'
'Ferey, G'
'de Kozak, A'
'Samouel, M'
_publ_section_title
;
Crystal structure of a polytypic form of Ba₃AlF₉(form Ib)
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              373
_journal_page_last               381
_journal_volume                  28
_journal_year                    1991
_chemical_formula_structural     'Ba3 (Al F6) F3'
_chemical_formula_sum            'Al Ba3 F9'
_chemical_name_systematic
;
Tribarium hexafluoroaluminate trifluoride - Ib
;
_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            4
_cell_length_a                   10.063(9)
_cell_length_b                   5.567(6)
_cell_length_c                   14.88(1)
_cell_volume                     833.6
_refine_ls_R_factor_all          0.028
_cod_database_code               1000329
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 0.4463(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_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
F1- -1.000
