#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000377.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_9000377
loop_
_publ_author_name
'Hazen, R. M.'
'Burnham, C. W.'
_publ_section_title
;
 The crystal structures of one-layer phlogopite and annite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              889
_journal_page_last               900
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum
'Al1.282 Ca0.03 Cl0.05 F0.22 Fe2.43 H1.38 K0.88 Mg0.12 Mn0.03 Na0.07 O11.73 Si2.808 Ti0.21'
_chemical_name_mineral           Annite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.63
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3860
_cell_length_b                   9.3241
_cell_length_c                   10.2683
_cell_volume                     506.820
_database_code_amcsd             0000386
_exptl_crystal_density_diffrn    3.250
_cod_original_formula_sum
;Al1.282 Si2.808 Fe2.43 Ti.21 Mg.12 Mn.03 K.88 Na.07 Ca.03 O11.73 F.22 Cl.05
 H1.38
;
_cod_database_code               9000377
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
-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
Al 0.57030 0.16650 0.22460 0.29800 Al 0
Si 0.57030 0.16650 0.22460 0.70200 Si 0
Fe1 0.00000 0.50000 0.50000 0.81000 Fe 0
Ti1 0.00000 0.50000 0.50000 0.07000 Ti 0
Mg1 0.00000 0.50000 0.50000 0.04000 Mg 0
Mn1 0.00000 0.50000 0.50000 0.01000 Mn 0
Al1 0.00000 0.50000 0.50000 0.03000 Al 0
Fe2 0.00000 0.83320 0.50000 0.81000 Fe 0
Ti2 0.00000 0.83320 0.50000 0.07000 Ti 0
Mg2 0.00000 0.83320 0.50000 0.04000 Mg 0
Mn2 0.00000 0.83320 0.50000 0.01000 Mn 0
Al2 0.00000 0.83320 0.50000 0.03000 Al 0
K 0.00000 0.00000 0.00000 0.88000 K 0
Na 0.00000 0.00000 0.00000 0.07000 Na 0
Ca 0.00000 0.00000 0.00000 0.03000 Ca 0
O1 0.80310 0.24570 0.16700 1.00000 O 0
O2 0.54270 0.00000 0.16840 1.00000 O 0
O3 0.62910 0.16740 0.38940 1.00000 O 0
O4 0.12390 0.00000 0.39310 0.17500 O 0
O-H 0.12390 0.00000 0.39310 0.69000 O 1
F 0.12390 0.00000 0.39310 0.11000 F 0
Cl 0.12390 0.00000 0.39310 0.02500 Cl 0
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
;
2023-05-18T11:36:18+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
;
2024-08-02T12:19:42+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000386
