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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/01/1100126.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_1100126
_chemical_name_systematic
;
Dipotassium Trizirconium Oxide Dodecafluoride
;
_chemical_formula_structural       'K2 Zr3 O F12'
_chemical_formula_sum            'F12 K2 O Zr3'
_[local]_cod_chemical_formula_sum_orig 'F12 K2 O1 Zr3'
_publ_section_title
;
K2 Zr3 O F12: microwave-assisted hydrothermal synthesis and powder
diffraction study
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
loop_
_citation_journal_id_ASTM
primary 'Acta Crystallographica E , Structure Reports Online'
 2003 59 i131 i133 ACSEBH
loop_
_publ_author_name
'Saada, M.A.'
'Hemon-Ribaud, A.'
'Maisonneuve, V.'
'Smiri, L.S.'
'Leblanc, M.'
_cell_length_a                     7.6887(3)
_cell_length_b                     7.6887(3)
_cell_length_c                     28.870(1)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       1478.03
_cell_formula_units_Z              6
_refine_ls_R_factor_all            0.057
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x-y, -y, -z'
  2	'-x, -x+y, -z'
  3	'y, x, -z'
  4	'x-y, x, -z'
  5	'y, -x+y, -z'
  6	'-x, -y, -z'
  7	'-x+y, y, z'
  8	'x, x-y, z'
  9	'-y, -x, z'
 10	'-x+y, -x, z'
 11	'-y, x-y, z'
 12	'x, y, z'
 13	'x-y+2/3, -y+1/3, -z+1/3'
 14	'x-y+1/3, -y+2/3, -z+2/3'
 15	'-x+2/3, -x+y+1/3, -z+1/3'
 16	'-x+1/3, -x+y+2/3, -z+2/3'
 17	'y+2/3, x+1/3, -z+1/3'
 18	'y+1/3, x+2/3, -z+2/3'
 19	'x-y+2/3, x+1/3, -z+1/3'
 20	'x-y+1/3, x+2/3, -z+2/3'
 21	'y+2/3, -x+y+1/3, -z+1/3'
 22	'y+1/3, -x+y+2/3, -z+2/3'
 23	'-x+2/3, -y+1/3, -z+1/3'
 24	'-x+1/3, -y+2/3, -z+2/3'
 25	'-x+y+2/3, y+1/3, z+1/3'
 26	'-x+y+1/3, y+2/3, z+2/3'
 27	'x+2/3, x-y+1/3, z+1/3'
 28	'x+1/3, x-y+2/3, z+2/3'
 29	'-y+2/3, -x+1/3, z+1/3'
 30	'-y+1/3, -x+2/3, z+2/3'
 31	'-x+y+2/3, -x+1/3, z+1/3'
 32	'-x+y+1/3, -x+2/3, z+2/3'
 33	'-y+2/3, x-y+1/3, z+1/3'
 34	'-y+1/3, x-y+2/3, z+2/3'
 35	'x+2/3, y+1/3, z+1/3'
 36	'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
F1-   	-1
K1+   	1
O2-   	-2
Zr4+  	4
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_U_iso_or_equiv
K1 K1+ 3 a 0 0 0 1. 0 0.021(1)
K2 K1+ 3 b 0 0 0.5 1. 0 0.021(1)
K3 K1+ 6 c 0 0 0.1364(2) 1. 0 0.0211(11)
Zr1 Zr4+ 18 h 0.51535(9) -.51535(9) 0.06227(5) 1. 0 0.0110(4)
F1 F1- 18 f 0.3376(7) 0 0 1. 0 0.0129(9)
F2 F1- 18 h 0.1473(4) -.1473(4) 0.2019(2) 1. 0 0.0129(9)
F3 F1- 18 h 0.1574(4) -.1574(4) 0.9233(2) 1. 0 0.0129(9)
F4 F1- 18 h 0.2214(4) -.2214(4) 0.0727(2) 1. 0 0.0129(9)
O1 O2- 6 c 0 0 0.2830(4) 1. 0 0.0129(9)
_cod_database_code 1100126