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#$Date: 2016-12-27 15:37:59 +0100 (Tue 27 de Dec de 2016) $
#$Revision: 189449 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000130.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_1000130
loop_
_publ_author_name
'Le Bail, A.'
'Ferey, G.'
'Mercier, A.-M.'
'de Kozak, A.'
'Samouel, M.'
_publ_section_title
;
 Structure determination of β- and γ-BaAlF₅ by X-ray and
 neutron powder diffraction: a model for the
 α→  β ← →  γ
 transitions
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              282
_journal_page_last               291
_journal_paper_doi               10.1016/0022-4596(90)90269-4
_journal_volume                  89
_journal_year                    1990
_chemical_formula_structural     'Ba (Al F5)'
_chemical_formula_sum            'Al Ba F5'
_chemical_name_systematic        'Barium catena-pentafluoroaluminate - β'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.426(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.1517(1)
_cell_length_b                   19.56659(40)
_cell_length_c                   7.5567(2)
_cell_volume                     761.0
_refine_ls_R_factor_all          0.023
_cod_database_code               1000130
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+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 e 0.2820(7) 0.0389(2) 0.7400(5) 1. 0 d
Ba2 Ba2+ 4 e 0.2560(7) 0.2700(2) 0.4743(5) 1. 0 d
Al1 Al3+ 4 e 0.2460(11) 0.8680(3) 0.5280(7) 1. 0 d
Al2 Al3+ 4 e 0.7676(12) 0.8925(3) 0.8495(8) 1. 0 d
F1 F1- 4 e 0.9456(7) 0.4002(2) 0.8494(5) 1. 0 d
F2 F1- 4 e 0.7470(7) 0.4830(2) 0.6195(5) 1. 0 d
F3 F1- 4 e 0.2134(8) 0.1983(2) 0.1826(5) 1. 0 d
F4 F1- 4 e 0.5056(6) 0.1142(2) 0.0141(4) 1. 0 d
F5 F1- 4 e 0.4438(7) 0.4037(2) 0.7870(5) 1. 0 d
F6 F1- 4 e 0.2670(6) 0.4543(2) 0.0587(5) 1. 0 d
F7 F1- 4 e 0.0584(7) 0.3489(2) 0.1469(4) 1. 0 d
F8 F1- 4 e 0.5226(6) 0.3841(2) 0.4567(5) 1. 0 d
F9 F1- 4 e 0.5420(7) 0.3446(2) 0.0892(5) 1. 0 d
F10 F1- 4 e 0.2749(8) 0.7882(2) 0.6440(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
F1- -1.000
