#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009589.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_9009589
loop_
_publ_author_name
'Sartori, F.'
_publ_section_title
;
 The crystal structure of a 2M_1 lepidolite
 Note: This sample is about halfway along the trilithionite-polylithionite join
 Locality: Biskupice, Moravia, Czech Republic
 Note: Lepidolite series
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              23
_journal_page_last               37
_journal_volume                  24
_journal_year                    1977
_chemical_formula_sum
'Al1.59 Ca0.01 Cs0.02 F1.515 Fe0.024 H0.585 K0.775 Li1.61 Mg0.066 Mn0.05 Na0.035 O10.485 Rb0.06 Si3.58'
_chemical_name_mineral           Polylithionite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.125
_cell_angle_gamma                90
_cell_length_a                   5.209
_cell_length_b                   9.053
_cell_length_c                   20.185
_cell_volume                     939.819
_exptl_crystal_density_diffrn    2.804
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11903'
_[local]_cod_chemical_formula_sum_orig
'K.775 Rb.06 Cs.02 Na.035 Ca.01 H.585 Li1.61 Al1.59 Mg.066 Mn.05 Fe.024 Si3.58 O10.485 F1.515'
_cod_original_cell_volume        939.820
_cod_database_code               9009589
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
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
K 0.00000 0.09060 0.25000 0.77500 0.01494
Rb 0.00000 0.09060 0.25000 0.06000 0.01494
Cs 0.00000 0.09060 0.25000 0.02000 0.01494
Na 0.00000 0.09060 0.25000 0.03500 0.01494
Ca 0.00000 0.09060 0.25000 0.01000 0.01494
H3O 0.00000 0.09060 0.25000 0.10000 0.01494
LiM2 0.25000 0.75000 0.00000 0.92000 0.01241
AlM1 0.25500 0.08510 0.00010 0.58500 0.00849
LiM1 0.25500 0.08510 0.00010 0.34500 0.00849
MgM1 0.25500 0.08510 0.00010 0.03300 0.00849
MnM1 0.25500 0.08510 0.00010 0.02500 0.00849
FeM1 0.25500 0.08510 0.00010 0.01200 0.00849
SiT1 0.46140 0.92440 0.13400 0.85000 0.00291
AlT1 0.46140 0.92440 0.13400 0.15000 0.00291
SiT2 0.45580 0.25540 0.13410 0.94000 0.00304
AlT2 0.45580 0.25540 0.13410 0.06000 0.00304
O1 0.44170 0.92810 0.05240 1.00000 0.00950
O2 0.41530 0.25170 0.05290 1.00000 0.01140
O3 0.43960 0.08980 0.16580 1.00000 0.00988
O4 0.23530 0.82170 0.16290 1.00000 0.01343
O5 0.23940 0.35460 0.16700 1.00000 0.01292
O-H 0.44350 0.57010 0.04980 0.24250 0.01659
F 0.44350 0.57010 0.04980 0.75750 0.01659