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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005285.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_9005285
loop_
_publ_author_name
'Rieder, M.'
'Hybler, J.'
'Smrcok, L.'
'Weiss, Z.'
_publ_section_title
;
 Refinement of the crystal structure of zinnwaldite 2M_1
 Locality: Barbora mine, Krupka, Czech Republic
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1241
_journal_page_last               1248
_journal_volume                  8
_journal_year                    1996
_chemical_formula_sum
'Al1.79 F0.91 Fe1.334 H1.09 K0.978 Li0.486 O11.09 Si3.11'
_chemical_name_mineral           Zinnwaldite-2M1
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.40
_cell_angle_gamma                90
_cell_length_a                   5.292
_cell_length_b                   9.187
_cell_length_c                   19.935
_cell_volume                     964.891
_exptl_crystal_density_diffrn    3.081
_cod_original_formula_sum
'K.978 Fe1.334 Li.486 Al1.79 Si3.11 O11.09 (F.91 H1.09)'
_cod_database_code               9005285
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+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
KMi 0.00000 0.08940 0.25000 0.97800 0.02710
FeM1 0.26110 0.75390 0.00000 0.59000 0.01160
LiM1 0.26110 0.75390 0.00000 0.27000 0.01160
AlM2 0.76570 0.58820 0.00010 0.90000 0.01080
FeM2 0.76570 0.58820 0.00010 0.10000 0.01080
FeM3 -0.74210 -0.58080 -0.00050 0.64400 0.01170
LiM3 -0.74210 -0.58080 -0.00050 0.21600 0.01170
SiT1 0.46290 0.92560 0.13650 0.81000 0.00950
AlT1 0.46290 0.92560 0.13650 0.19000 0.00950
SiT11 -0.46280 -0.91780 -0.13630 0.75000 0.01000
AlT11 -0.46280 -0.91780 -0.13630 0.25000 0.01000
SiT2 0.96210 0.75310 0.13710 0.79000 0.01340
AlT2 0.96210 0.75310 0.13710 0.21000 0.01340
SiT21 -0.95570 -0.75490 -0.13570 0.76000 0.00630
AlT21 -0.95570 -0.75490 -0.13570 0.24000 0.00630
O1 0.43370 0.93900 0.05450 1.00000 0.01430
O11 -0.44790 -0.91230 -0.05260 1.00000 0.00880
O2 0.93440 0.74170 0.05410 1.00000 0.00990
O21 -0.90790 -0.76350 -0.05240 1.00000 0.01160
O3 0.94660 0.58980 0.16990 1.00000 0.01970
O31 -0.93710 -0.58720 -0.16370 1.00000 0.02110
O4 0.24030 0.82400 0.16370 1.00000 0.02120
O41 -0.23210 -0.82260 -0.16400 1.00000 0.01940
O5 0.73840 0.85430 0.16440 1.00000 0.01930
O51 -0.73370 -0.85040 -0.16920 1.00000 0.01700
O-H 0.48730 0.58740 0.05070 0.54500 0.02140
F 0.48730 0.58740 0.05070 0.45500 0.02140
O-H1 -0.40200 -0.55990 -0.04970 0.54500 0.02160
F1 -0.40200 -0.55990 -0.04970 0.45500 0.02160