#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002412.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_9002412
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: 55a
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1275
_journal_page_last               1286
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
;Al1.7 F1.626 Fe0.589 H0.206 K0.94 Li1.129 Mg0.007 Mn0.038 Na0.002 O10.374
 Rb0.006 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                 100.70
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.270
_cell_length_b                   9.092
_cell_length_c                   10.080
_cell_volume                     474.584
_database_code_amcsd             0002497
_exptl_crystal_density_diffrn    2.933
_cod_original_formula_sum
;Si3.412 Al1.7 Li1.129 Fe.589 Mg.007 Mn.038 Na.002 Rb.006 K.94 O10.374 F1.626
 H.206
;
_cod_database_code               9002412
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 0.07570 0.16870 0.22890 0.85300 Si 0
AlT1 0.07570 0.16870 0.22890 0.14700 Al 0
SiT11 0.58540 0.33220 0.22870 0.85300 Si 0
AlT11 0.58540 0.33220 0.22870 0.14700 Al 0
LiM1 0.00000 0.99200 0.50000 0.41200 Li 0
AlM1 0.00000 0.99200 0.50000 0.12300 Al 0
FeM1 0.00000 0.99200 0.50000 0.34000 Fe 0
LiM2 0.00000 0.32270 0.50000 0.01100 Li 0
AlM2 0.00000 0.32270 0.50000 0.98900 Al 0
LiM3 0.50000 0.16120 0.50000 0.70600 Li 0
MgM3 0.50000 0.16120 0.50000 0.00700 Mg 0
FeM3 0.50000 0.16120 0.50000 0.24900 Fe 0
MnM3 0.50000 0.16120 0.50000 0.03800 Mn 0
NaA 0.00000 0.50145 0.00000 0.00200 Na 0
RbA 0.00000 0.50145 0.00000 0.00600 Rb 0
KA 0.00000 0.50145 0.00000 0.94000 K 0
O1 0.03940 0.99990 0.17130 1.00000 O 0
O2 0.32100 0.23960 0.17240 1.00000 O 0
O22 0.81410 0.25950 0.15890 1.00000 O 0
O3 0.11570 0.17340 0.39360 1.00000 O 0
O33m 0.66160 0.32640 0.39230 1.00000 O 0
F4 0.10930 0.47190 0.39800 0.81300 F 0
O4 0.10930 0.47190 0.39800 0.08400 O 0
O-H4 0.10930 0.47190 0.39800 0.10300 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
;
2024-08-02T12:20:19+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 0002497
