#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000125.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_1000125
loop_
_publ_author_name
'Gibaud, A'
'Le Bail, A'
'Bulou, A'
_publ_section_title
;
A re-investigation of the room-temperature phase of K Al F4: evidence
of antiphase domains
;
_journal_coden_ASTM              JPSOAW
_journal_name_full               'Journal of Physics C'
_journal_page_first              4623
_journal_page_last               4633
_journal_paper_doi               10.1088/0022-3719/19/24/007
_journal_volume                  19
_journal_year                    1986
_chemical_formula_structural     'K (Al F4)'
_chemical_formula_sum            'Al F4 K'
_chemical_name_systematic        'Potassium tetrafluoroaluminate - II'
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0424(1)
_cell_length_b                   5.0424(1)
_cell_length_c                   6.1564(1)
_cell_volume                     156.5
_refine_ls_R_factor_all          0.042
_cod_database_code               1000125
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0127(5) 0.0077(12) 0. 0.0127(5) 0. 0.0243(10)
Al1 0.0035(6) 0. 0. 0.0035(6) 0. 0.0113(10)
F1 0.0238(3) 0. 0. 0.0238(3) 0. 0.0135(6)
F2 0.0049(2) -0.0028(3) 0. 0.0049(2) 0. 0.0320(6)
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
K1 K1+ 2 c 0. 0.5 0.5 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 e 0. 0. 0.2830(2) 1. 0 d
F2 F1- 4 g 0.2984(1) 0.7984 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
F1- -1.000
