#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002411.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_9002411
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: 114
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1275
_journal_page_last               1286
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
;Al1.504 F1.746 Fe0.455 H0.142 K0.906 Li1.423 Mn0.038 Na0.005 O10.254 Rb0.051
 Si3.536
;
_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                 100.72
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.262
_cell_length_b                   9.085
_cell_length_c                   10.099
_cell_volume                     474.360
_database_code_amcsd             0002496
_exptl_crystal_density_diffrn    2.902
_cod_original_formula_sum
;Si3.536 Al1.504 Li1.423 Fe.455 Mn.038 Na.005 Rb.051 K.906 O10.254 F1.746
 H.142
;
_cod_database_code               9002411
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 0.08590 0.17060 0.22947 0.88400 Si 0
AlT1 0.08590 0.17060 0.22947 0.11600 Al 0
SiT11 0.57600 0.33400 0.22972 0.88400 Si 0
AlT11 0.57600 0.33400 0.22972 0.11600 Al 0
LiM1 0.00000 0.01129 0.50000 0.61500 Li 0
AlM1 0.00000 0.01129 0.50000 0.07400 Al 0
FeM1 0.00000 0.01129 0.50000 0.23200 Fe 0
MnM1 0.00000 0.01129 0.50000 0.03800 Mn 0
LiM2 0.00000 0.34210 0.50000 0.77700 Li 0
FeM2 0.00000 0.34210 0.50000 0.22300 Fe 0
LiM3 0.50000 0.18030 0.50000 0.03100 Li 0
AlM3 0.50000 0.18030 0.50000 0.96600 Al 0
NaA 0.00000 0.50160 0.00000 0.00500 Na 0
RbA 0.00000 0.50160 0.00000 0.05100 Rb 0
KA 0.00000 0.50160 0.00000 0.90600 K 0
O1 0.04040 0.00320 0.17150 1.00000 O 0
O2 0.31390 0.24380 0.15960 1.00000 O 0
O22 0.82050 0.26220 0.17280 1.00000 O 0
O3 0.16210 0.17570 0.39250 1.00000 O 0
O33 0.61580 0.32830 0.39350 1.00000 O 0
F4 0.10980 0.53030 0.39860 0.87300 F 0
O4 0.10980 0.53030 0.39860 0.05600 O 0
O-H4 0.10980 0.53030 0.39860 0.07100 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
;
2023-05-18T11:37:13+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
;
2024-08-02T12:20:18+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 0002496
