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#$Date: 2016-12-27 16:37:59 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189449 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000131.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_1000131
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 - γ
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.875(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2584(1)
_cell_length_b                   9.7298(2)
_cell_length_c                   7.3701(2)
_cell_volume                     377.0
_refine_ls_R_factor_all          0.029
_cod_database_code               1000131
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-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+ 2 a 0.0105(10) 0. 0.8864(7) 1. 0 d
Ba2 Ba2+ 2 a 0.4871(11) 0.3472(6) 0.6389(7) 1. 0 d
Al1 Al3+ 2 a 0.0101(18) 0.6266(9) 0.5701(10) 1. 0 d
Al2 Al3+ 2 a 0.5145(13) 0.7334(8) 0.8680(8) 1. 0 d
F1 F1- 2 a 0.2518(9) 0.0464(7) 0.5324(7) 1. 0 d
F2 F1- 2 a 0.2519(9) 0.2536(7) 0.9442(7) 1. 0 d
F3 F1- 2 a 0.7654(9) 0.0361(7) 0.5553(7) 1. 0 d
F4 F1- 2 a 0.2677(8) 0.7345(8) 0.0329(7) 1. 0 d
F5 F1- 2 a 0.0387(9) 0.5110(7) 0.7553(6) 1. 0 d
F6 F1- 2 a 0.5064(9) 0.9165(6) 0.8419(6) 1. 0 d
F7 F1- 2 a 0.9916(10) 0.2619(5) 0.6009(7) 1. 0 d
F8 F1- 2 a 0.4485(8) 0.0569(6) 0.1350(7) 1. 0 d
F9 F1- 2 a 0.2832(8) 0.7286(7) 0.6782(6) 1. 0 d
F10 F1- 2 a 0.7924(8) 0.7449(7) 0.7038(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
F1- -1.000
