#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002419.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_9002419
loop_
_publ_author_name
'Brigatti, M. F.'
'Lugli, C.'
'Poppi, L.'
'Foord, E. E.'
'Kile, D. E.'
_publ_section_title
;
 Crystal chemical variations in Li- and Fe-rich micas from
 Pikes Peak batholith (central Colorado)
 Sample: 177
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1275
_journal_page_last               1286
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
;Al1.645 F1.92 Fe0.887 H0.08 K0.942 Li0.862 Mg0.009 Mn0.064 Na0.04 O10.08
 Rb0.003 Si3.228 Ti0.01
;
_chemical_name_mineral           Polylithionite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.81
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.288
_cell_length_b                   9.133
_cell_length_c                   10.088
_cell_volume                     478.557
_database_code_amcsd             0002504
_exptl_crystal_density_diffrn    2.988
_cod_original_formula_sum
;Si3.228 Al1.645 Li.862 Fe.887 Ti.01 Mg.009 Mn.064 Na.04 Rb.003 K.942 O10.08
 (F1.92 H.08)
;
_cod_database_code               9002419
loop_
_space_group_symop_operation_xyz
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_type_symbol
_atom_site_attached_hydrogens
SiT1 0.07490 0.16810 0.22800 0.80700 Si 0
AlT1 0.07490 0.16810 0.22800 0.19300 Al 0
SiT11 0.58500 0.33180 0.22770 0.80700 Si 0
AlT11 0.58500 0.33180 0.22770 0.19300 Al 0
LiM1 0.00000 0.99097 0.50000 0.43800 Li 0
FeM1 0.00000 0.99097 0.50000 0.49000 Fe 0
LiM2 0.00000 0.32150 0.50000 0.11000 Li 0
AlM2 0.00000 0.32150 0.50000 0.87300 Al 0
TiM2 0.00000 0.32150 0.50000 0.01000 Ti 0
LiM3 0.50000 0.16020 0.50000 0.31400 Li 0
MgM3 0.50000 0.16020 0.50000 0.00900 Mg 0
FeM3 0.50000 0.16020 0.50000 0.39700 Fe 0
MnM3 0.50000 0.16020 0.50000 0.06400 Mn 0
NaA 0.00000 0.50100 0.00000 0.04000 Na 0
RbA 0.00000 0.50100 0.00000 0.00300 Rb 0
KA 0.00000 0.50100 0.00000 0.94200 K 0
O1 0.03620 0.99900 0.17160 1.00000 O 0
O2 0.32190 0.23790 0.17240 1.00000 O 0
O22 0.81550 0.26000 0.15950 1.00000 O 0
O3 0.11500 0.17380 0.39280 1.00000 O 0
O33 0.66270 0.32660 0.39340 1.00000 O 0
F4 0.10980 0.47200 0.39850 0.96000 F 0
O-H4 0.10980 0.47200 0.39850 0.04000 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:37:16+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:20+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH4' -> 'O-H4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002504
