#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000103.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_1000103
_chemical_name_systematic          'Potassium calcium dialuminium fluoride'
_chemical_formula_structural       'K Ca Al2 F9'
_chemical_formula_sum              'Al2 Ca F9 K'
_publ_section_title
;
Crystal structure approach of KCaAl~2~F~9~. A new hexagonaltungsten-
bronze related structure
;
loop_
_publ_author_name
  'Hemon, A'
  'Le Bail, A'
  'Courbion, G'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    30
_journal_year                      1993
_journal_page_first                415
_journal_page_last                 426
_cell_length_a                     12.343(2)
_cell_length_b                     7.152(1)
_cell_length_c                     22.679(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2002.0
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'C 2 2 21'
_symmetry_Int_Tables_number        20
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Ca2+   2.000
  Al3+   3.000
  F1-   -1.000
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+    4 a 0.0094(4) 0. 0. 1.  0 d
  K2    K1+    8 c -0.0218(2) 0.0143(4) 0.1667(2) 1.  0 d
  Ca1   Ca2+   8 c 0.2443(3) 0.2583(4) 0.0834(2) 1.  0 d
  Ca2   Ca2+   4 b 0. 0.5201(4) 0.25 1.  0 d
  Al1   Al3+   8 c -0.0080(3) 0.4991(5) 0.0799(2) 1.  0 d
  Al2   Al3+   8 c 0.2398(3) 0.2428(5) -0.0864(2) 1.  0 d
  Al3   Al3+   8 c 0.2481(4) 0.7696(5) 0.2468(2) 1.  0 d
  F1    F1-    8 c 0.2092(7) 0.7848(12) 0.0106(3) 1.  0 d
  F2    F1-    8 c -0.0289(8) 0.5124(18) 0.1558(4) 1.  0 d
  F3    F1-    4 a 0.5132(11) 0. 0. 1.  0 d
  F4    F1-    8 c 0.2713(6) 0.7326(9) 0.1669(4) 1.  0 d
  F5    F1-    8 c 0.2751(8) 0.3134(10) 0.1773(3) 1.  0 d
  F6    F1-    8 c 0.0539(7) 0.2796(11) 0.0841(4) 1.  0 d
  F7    F1-    8 c -0.0675(7) 0.2725(11) -0.0702(4) 1.  0 d
  F8    F1-    8 c 0.8902(7) 0.2464(10) 0.2574(4) 1.  0 d
  F9    F1-    8 c 0.8914(7) 0.7792(10) 0.2681(4) 1.  0 d
  F10   F1-    8 c 0.1262(7) 0.6017(12) 0.0939(5) 1.  0 d
  F11   F1-    8 c 0.1421(7) 0.4030(11) 0.4284(4) 1.  0 d
  F12   F1-    8 c 0.1660(7) -0.0402(11) 0.1034(3) 1.  0 d
  F13   F1-    8 c 0.1805(7) 0.054(1) 0.4269(3) 1.  0 d
  F14   F1-    8 c 0.2318(7) 0.5180(9) 0.2617(3) 1.  0 d
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    0.0190(17) 0. 0. 0.0332(23) -0.0011(16) 0.0168(17)
  K2    0.0214(11) -0.0013(11) 0.0005(14) 0.0242(12) 0.0036(13) 0.0166(10)
  Ca1   0.0134(11) -0.0059(8) 0.0007(9) 0.0125(10) 0.0007(7) 0.0081(10)
  Ca2   0.0188(16) 0. -0.0002(11) 0.0011(10) 0. 0.0058(16)
  Al1   0.0074(13) -0.0028(13) -0.0015(12) 0.0044(11) -0.0035(10) 0.0071(18)
  Al2   0.0027(15) -0.0001(11) -0.0012(12) 0.0050(12) -0.0001(10) 0.0071(14)
  Al3   0.0072(13) -0.0015(14) -0.0007(10) 0.0080(12) -0.0003(13) 0.0053(16)
  F1    0.0320(38) 0.0089(30) -0.0034(30) 0.0184(37) -0.0056(26) 0.0071(34)
  F2    0.0343(41) 0.0036(52) 0.0005(30) 0.0756(60) -0.0061(40) 0.0053(36)
  F3    0.0322(55) 0. 0. 0.0403(59) 0.0008(43) 0.0066(50)
  F4    0.0269(36) 0.0101(25) -0.0053(35) 0.0101(24) 0.0001(28) 0.0056(27)
  F5    0.0449(49) 0.0056(30) 0.0061(31) 0.0086(27) -0.0024(22) 0.0069(33)
  F6    0.0273(40) 0.0025(11) -0.0016(34) 0.0137(31) 0.0057(30) 0.0218(35)
  F7    0.0263(37) -0.0092(29) -0.0006(32) 0.0083(28) -0.0065(28) 0.0265(40)
  F8    0.0102(32) -0.0029(26) 0.0002(29) 0.0158(28) 0.0022(29) 0.0256(36)
  F9    0.0166(36) 0.0027(27) 0.0008(31) 0.0081(27) 0.0038(26) 0.0279(38)
  F10   0.0163(38) -0.0101(32) -0.0075(36) 0.0256(39) 0.0058(35) 0.0392(53)
  F11   0.0189(35) 0.0128(31) -0.0028(32) 0.0221(36) -0.0097(30) 0.0223(41)
  F12   0.0284(40) 0.0105(28) 0.0047(30) 0.0092(29) 0.0019(25) 0.0160(34)
  F13   0.0222(34) -0.0107(24) 0.0057(27) 0.0087(29) -0.0009(22) 0.0103(31)
  F14   0.0363(38) 0.0040(29) 0.0032(27) 0.0067(24) -0.0001(20) 0.0092(28)
_refine_ls_R_factor_all            0.079
_cod_database_code 1000103