#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002413.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_9002413
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: 55b
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1275
_journal_page_last               1286
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
;Al1.649 F1.534 Fe0.608 H0.24 K0.956 Li1.222 Mg0.005 Mn0.045 Na0.011 O10.466
 Rb0.023 Si3.412
;
_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                 100.75
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.263
_cell_length_b                   9.085
_cell_length_c                   10.078
_cell_volume                     473.416
_database_code_amcsd             0002498
_exptl_crystal_density_diffrn    2.959
_cod_original_formula_sum
;Si3.412 Al1.649 Li1.222 Fe.608 Mg.005 Mn.045 Na.011 Rb.023 K.956 O10.466
 F1.534 H.24
;
_cod_database_code               9002413
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 0.07580 0.16780 0.22923 0.85300 Si 0
AlT1 0.07580 0.16780 0.22923 0.14700 Al 0
SiT11 0.58590 0.33110 0.22905 0.85300 Si 0
AlT11 0.58590 0.33110 0.22905 0.14700 Al 0
LiM1 0.00000 0.99260 0.50000 0.53100 Li 0
AlM1 0.00000 0.99260 0.50000 0.06300 Al 0
FeM1 0.00000 0.99260 0.50000 0.34800 Fe 0
LiM2 0.00000 0.32175 0.50000 0.00100 Li 0
AlM2 0.00000 0.32175 0.50000 0.99800 Al 0
LiM3 0.50000 0.16120 0.50000 0.69000 Li 0
MgM3 0.50000 0.16120 0.50000 0.00500 Mg 0
FeM3 0.50000 0.16120 0.50000 0.26000 Fe 0
MnM3 0.50000 0.16120 0.50000 0.04500 Mn 0
NaA 0.00000 0.50170 0.00000 0.01100 Na 0
RbA 0.00000 0.50170 0.00000 0.02300 Rb 0
KA 0.00000 0.50170 0.00000 0.95600 K 0
O1 0.03960 0.99900 0.17120 1.00000 O 0
O2 0.32040 0.23850 0.17240 1.00000 O 0
O22 0.81450 0.25720 0.15880 1.00000 O 0
O3 0.11500 0.17310 0.39270 1.00000 O 0
O33 0.66370 0.32530 0.39220 1.00000 O 0
F4 0.10860 0.47040 0.39810 0.76700 F 0
O4 0.10860 0.47040 0.39810 0.11300 O 0
O-H4 0.10860 0.47040 0.39810 0.12000 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
;
2023-05-18T11:37:14+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 0002498
