#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002417.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_9002417
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: 104
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1275
_journal_page_last               1286
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
;Al1.732 Ca0.001 F1.606 Fe0.788 H0.244 K0.96 Li0.963 Mg0.009 Mn0.01 Na0.02
 O10.394 Si3.304
;
_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                 100.85
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.285
_cell_length_b                   9.122
_cell_length_c                   10.101
_cell_volume                     478.262
_database_code_amcsd             0002502
_exptl_crystal_density_diffrn    2.959
_cod_original_formula_sum
;Si3.304 Al1.732 Li.963 Fe.788 Mg.009 Mn.01 Ca.001 Na.02 K.96 O10.394 F1.606
 H.244
;
_cod_database_code               9002417
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 0.07540 0.16800 0.22841 0.82600 Si 0
AlT1 0.07540 0.16800 0.22841 0.17400 Al 0
SiT11 0.58490 0.33100 0.22840 0.82600 Si 0
AlT11 0.58490 0.33100 0.22840 0.17400 Al 0
LiM1 0.00000 0.99117 0.50000 0.34500 Li 0
AlM1 0.00000 0.99117 0.50000 0.05600 Al 0
FeM1 0.00000 0.99117 0.50000 0.40500 Fe 0
LiM2 0.00000 0.32180 0.50000 0.02000 Li 0
AlM2 0.00000 0.32180 0.50000 0.98000 Al 0
LiM3 0.50000 0.16060 0.50000 0.59800 Li 0
MgM3 0.50000 0.16060 0.50000 0.00900 Mg 0
FeM3 0.50000 0.16060 0.50000 0.38300 Fe 0
MnM3 0.50000 0.16060 0.50000 0.01000 Mn 0
CaA 0.00000 0.50100 0.00000 0.00100 Ca 0
NaA 0.00000 0.50100 0.00000 0.02000 Na 0
KA 0.00000 0.50100 0.00000 0.96000 K 0
O1 0.03560 0.99910 0.17170 1.00000 O 0
O2 0.32230 0.23710 0.17290 1.00000 O 0
O22 0.81630 0.26010 0.15980 1.00000 O 0
O3 0.11810 0.17390 0.39420 1.00000 O 0
O33 0.66220 0.32540 0.39260 1.00000 O 0
F4 0.10970 0.47160 0.39850 0.80300 F 0
O4 0.10970 0.47160 0.39850 0.07500 O 0
O-H4 0.10970 0.47160 0.39850 0.12200 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
;
2023-05-18T11:37:15+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
;
2024-08-02T12:20:19+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 0002502
