#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000616.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_9000616
loop_
_publ_author_name
'Hazen, R. M.'
'Finger, L. W.'
_publ_section_title
;
 The crystal structures and compressibilities of layer minerals at high
 pressure. II. Phlogopite and chlorite
 P = 35 kbar, sample is from Franklin, New Jersey, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              293
_journal_page_last               296
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum
'Al1.048 Ba0.05 F1.3 H0.7 K0.76 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                 100.68
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.260
_cell_length_b                   9.100
_cell_length_c                   9.791
_cell_volume                     460.538
_database_code_amcsd             0000628
_diffrn_ambient_pressure         3.5e+06
_exptl_crystal_density_diffrn    3.036
_cod_original_formula_sum
'(Si2.952 Al1.048) Mg3 K.76 Na.16 Ba.05 O10.7 (F1.3 H.7)'
_cod_database_code               9000616
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Si 0.57300 0.16630 0.21200 0.73800 0.01267 Si 0
Al 0.57300 0.16630 0.21200 0.26200 0.01267 Al 0
Mg1 0.00000 0.50000 0.50000 1.00000 0.00253 Mg 0
Mg2 0.00000 0.83160 0.50000 1.00000 0.00380 Mg 0
K 0.00000 0.00000 0.00000 0.76000 0.01520 K 0
Na 0.00000 0.00000 0.00000 0.16000 0.01520 Na 0
Ba 0.00000 0.00000 0.00000 0.05000 0.01520 Ba 0
O1 0.82100 0.22500 0.15600 1.00000 0.01646 O 0
O2 0.49800 0.00000 0.15600 1.00000 0.01646 O 0
O3 0.64900 0.16600 0.39300 1.00000 0.00760 O 0
F 0.12400 0.00000 0.39300 0.65000 0.01013 F 0
O-H 0.12400 0.00000 0.39300 0.35000 0.01013 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:46:32+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000628
