#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000376.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_9000376
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
'Al1.048 Ba0.05 F1.3 H0.7 K0.77 Mg3 Na0.16 O10.7 Si2.952'
_chemical_name_mineral           Fluorophlogopite
_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                 100.08
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3078
_cell_length_b                   9.1901
_cell_length_c                   10.1547
_cell_volume                     487.692
_database_code_amcsd             0000385
_exptl_crystal_density_diffrn    2.869
_cod_original_formula_sum
'(Al1.048 Si2.952) Mg3 K.77 Na.16 Ba.05 O10.7 (F1.3 H.7)'
_cod_database_code               9000376
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 0.57520 0.16680 0.22540 0.26200 Al 0
Si 0.57520 0.16680 0.22540 0.73800 Si 0
Mg1 0.00000 0.50000 0.50000 1.00000 Mg 0
Mg2 0.00000 0.83150 0.50000 1.00000 Mg 0
K 0.00000 0.00000 0.00000 0.77000 K 0
Na 0.00000 0.00000 0.00000 0.16000 Na 0
Ba 0.00000 0.00000 0.00000 0.05000 Ba 0
O1 0.82480 0.23070 0.16770 1.00000 O 0
O2 0.51800 0.00000 0.16750 1.00000 O 0
O3 0.62970 0.16640 0.39020 1.00000 O 0
O-H 0.13300 0.00000 0.40080 0.35000 O 1
F 0.13300 0.00000 0.40080 0.65000 F 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:46:12+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 0000385
