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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000147.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_1000147
loop_
_publ_author_name
'Le Bail, A.'
'Gao, Y.'
'Fourquet, J. L.'
'Jacoboni, C. J.'
_publ_section_title
;
Structure determination of A2 Na Al3 F12 (A= K, Rb)
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              831
_journal_page_last               839
_journal_paper_doi               10.1016/0025-5408(90)90059-B
_journal_volume                  25
_journal_year                    1990
_chemical_formula_structural     'K2 Na (Al F4)3'
_chemical_formula_sum            'Al3 F12 K2 Na'
_chemical_name_systematic
;
Dipotassium sodium tris(tetrafluoroaluminate)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.882(7)
_cell_length_b                   6.983(4)
_cell_length_c                   6.942(4)
_cell_volume                     670.8
_exptl_crystal_density_meas      2.9
_refine_ls_R_factor_all          0.038
_cod_database_code               1000147
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-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
K1 K1+ 2 e 0.8937(1) 0.25 0.9071(1) 1. 0 d
K2 K1+ 2 e 0.3581(1) 0.75 0.8923(1) 1. 0 d
Na1 Na1+ 2 e 0.2407(1) 0.25 0.0312(2) 1. 0 d
Al1 Al3+ 2 d 0.5 0.5 0.5 1. 0 d
Al2 Al3+ 2 c 0. 0. 0.5 1. 0 d
Al3 Al3+ 2 e 0.2811(1) 0.25 0.5891(1) 1. 0 d
F1 F1- 2 e 0.4984(2) 0.25 0.4189(2) 1. 0 d
F2 F1- 2 e 0.3788(2) 0.25 0.8985(2) 1. 0 d
F3 F1- 2 e 0.0582(1) 0.75 0.5843(3) 1. 0 d
F4 F1- 2 e 0.8215(2) 0.75 0.7174(2) 1. 0 d
F5 F1- 4 f 0.6510(1) 0.0405(2) 0.7849(2) 1. 0 d
F6 F1- 4 f 0.3946(1) 0.0626(2) 0.6068(2) 1. 0 d
F7 F1- 4 f 0.9490(1) 0.9565(2) 0.2112(2) 1. 0 d
F8 F1- 4 f 0.8260(1) 0.5608(2) 0.4081(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Na1+ 1.000
Al3+ 3.000
F1- -1.000
