#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011771.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011771
loop_
_publ_author_name
'Pekov, I. V.'
'Chukanov, N. V.'
'Lebedeva, Y. S.'
'Pushcharovsky, D. Y.'
'Ferraris, G.'
'Gula, A.'
'Zadov, A. E.'
'Novakova, A. A.'
'Petersen, O. V.'
_publ_section_title
;
 Potassicarfvedsonite, KNa2Fe2+4Fe3+Si8O22(OH)2,a K-dominant amphibole of the
 arfvedsonite series from agpaitic pegmatites - Mineral data, structure
 refinement and disorder in the A site
 Locality: Ilimaussaq, Greenland
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              555
_journal_page_last               574
_journal_volume                  2004
_journal_year                    2004
_chemical_formula_sum
'F0.4 Fe4.46 H1.6 K0.684 Li0.28 Mn0.2 Na2.216 O23.6 Si8 Ti0.06'
_chemical_name_mineral           Potassicarfvedsonite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.90
_cell_angle_gamma                90
_cell_length_a                   10.002
_cell_length_b                   18.054
_cell_length_c                   5.319
_cell_volume                     932.358
_exptl_crystal_density_diffrn    3.398
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11557'
_[local]_cod_chemical_formula_sum_orig
'K.684 Na2.216 Fe4.46 Mn.2 Ti.06 Li.28 Si8 O23.6 F.4 H1.6'
_cod_database_code               9011771
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
KA*m 0.01300 0.50000 0.03900 0.34200 0.03800
NaA*m 0.06700 0.50000 0.12100 0.05400 0.02100
NaA2 0.00000 0.47200 0.00000 0.05400 0.03400
Fe2+M1 0.00000 0.09102 0.50000 0.70000 0.00873
Fe3+M1 0.00000 0.09102 0.50000 0.20000 0.00873
MnM1 0.00000 0.09102 0.50000 0.10000 0.00873
Fe2+M2 0.00000 0.18388 0.00000 0.58000 0.00721
Fe3+M2 0.00000 0.18388 0.00000 0.39000 0.00721
Ti4+M2 0.00000 0.18388 0.00000 0.03000 0.00721
Fe2+M3 0.00000 0.00000 0.00000 0.63000 0.00782
LiM3 0.00000 0.00000 0.00000 0.28000 0.00782
Fe3+M3 0.00000 0.00000 0.00000 0.09000 0.00782
NaM4 0.00000 0.27795 0.50000 1.00000 0.01650
Si1 0.27470 0.08610 0.29088 1.00000 0.00669
Si2 0.28655 0.17085 0.79998 1.00000 0.00683
O1 0.10992 0.09152 0.20780 1.00000 0.00960
O2 0.12016 0.17285 0.73360 1.00000 0.01020
O3 0.10840 0.00000 0.70810 0.80000 0.01240
F3 0.10840 0.00000 0.70810 0.20000 0.01240
O4 0.36430 0.24753 0.79910 1.00000 0.01300
O5 0.34497 0.12684 0.08020 1.00000 0.01070
O6 0.33740 0.11819 0.58140 1.00000 0.01150
O7 0.32710 0.00000 0.29680 1.00000 0.01310
H 0.22300 0.00000 0.77100 0.80000 0.07000