#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000103.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
loop_
_publ_author_name
'Hemon, A'
'Le Bail, A'
'Courbion, G'
_publ_section_title
;
Crystal structure approach of KCaAl₂F₉. A new hexagonaltungsten-
bronze related structure
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              415
_journal_page_last               426
_journal_volume                  30
_journal_year                    1993
_chemical_formula_structural     'K Ca Al2 F9'
_chemical_formula_sum            'Al2 Ca F9 K'
_chemical_name_systematic        'Potassium calcium dialuminium fluoride'
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.343(2)
_cell_length_b                   7.152(1)
_cell_length_c                   22.679(4)
_cell_volume                     2002.0
_refine_ls_R_factor_all          0.079
_cod_database_code               1000103
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_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_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ca2+ 2.000
Al3+ 3.000
F1- -1.000
