#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002423.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_9002423
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: 47
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1275
_journal_page_last               1286
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
;Al1.753 F1.08 Fe1.48 H0.284 K0.986 Li0.416 Mg0.054 Mn0.078 Na0.014 O10.92
 Si3.056 Ti0.108
;
_chemical_name_mineral           Siderophyllite
_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                 100.73
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.339
_cell_length_b                   9.233
_cell_length_c                   10.135
_cell_volume                     490.869
_database_code_amcsd             0002508
_exptl_crystal_density_diffrn    3.138
_cod_original_formula_sum
;Si3.056 Al1.753 Li.416 Fe1.48 Mn.078 Ti.108 Mg.054 (Na.014 K.986) O10.92
 F1.08 H.284
;
_cod_database_code               9002423
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 0.07480 0.16970 0.22575 0.76400 Si 0
AlT1 0.07480 0.16970 0.22575 0.23600 Al 0
SiT11 0.57910 0.33440 0.22520 0.76400 Si 0
AlT11 0.57910 0.33440 0.22520 0.23600 Al 0
LiM1 0.00000 0.99970 0.50000 0.13800 Li 0
AlM1 0.00000 0.99970 0.50000 0.05900 Al 0
FeM1 0.00000 0.99970 0.50000 0.67400 Fe 0
MnM1 0.00000 0.99970 0.50000 0.07800 Mn 0
LiM2 0.00000 0.33170 0.50000 0.07100 Li 0
AlM2 0.00000 0.33170 0.50000 0.75000 Al 0
FeM2 0.00000 0.33170 0.50000 0.07100 Fe 0
TiM2 0.00000 0.33170 0.50000 0.10800 Ti 0
LiM3 0.50000 0.16740 0.50000 0.20700 Li 0
MgM3 0.50000 0.16740 0.50000 0.05400 Mg 0
FeM3 0.50000 0.16740 0.50000 0.73500 Fe 0
NaA 0.00000 0.50134 0.00000 0.01400 Na 0
KA 0.00000 0.50134 0.00000 0.98600 K 0
O1 0.03890 0.00140 0.16990 1.00000 O 0
O2 0.31800 0.24170 0.16890 1.00000 O 0
O22 0.80990 0.25850 0.16410 1.00000 O 0
O3 0.12890 0.17490 0.39330 1.00000 O 0
O33 0.63920 0.33310 0.38850 1.00000 O 0
F4 0.11570 0.49530 0.39610 0.54000 F 0
O4 0.11570 0.49530 0.39610 0.31800 O 0
O-H4 0.11570 0.49530 0.39610 0.14200 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
;
2023-05-18T11:37:18+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
;
2024-08-02T12:20:21+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 0002508
