#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015507.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_9015507
loop_
_publ_author_name
'Comopdi, P.'
'Boffa Ballaran, T.'
'Zanazzi, P. F.'
'Capalbo, C.'
'Zanetti, A.'
'Nazzareni, S.'
_publ_section_title
;
 The effect of oxo-component on the high-pressure behavior of amphiboles
 Sample: DL5 P = 0.0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1042
_journal_page_last               1051
_journal_paper_doi               10.2138/am.2010.3429
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'an alkaline basalt of Deadman Lake Volcanic Area, USA'
_chemical_formula_sum
'Ca1.848 Fe2.041 H2 K0.684 Mg3.199 Na0.11 O24 Si8'
_chemical_name_mineral           Kaersutite
_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                 105.22
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.866
_cell_length_b                   18.054
_cell_length_c                   5.318
_cell_volume                     914.021
_database_code_amcsd             0005067
_exptl_crystal_density_diffrn    3.291
_cod_original_cell_volume        914.022
_cod_original_formula_sum
'Si8 Mg3.199 Fe2.041 Ca1.848 K.684 Na.11 O24 H2'
_cod_database_code               9015507
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
SiT1 0.28206 0.08561 0.30283 1.00000 0.00872 Si 0
SiT2 0.29118 0.17275 0.81140 1.00000 0.00694 Si 0
MgM1 0.00000 0.08477 0.50000 0.60400 0.01264 Mg 0
FeM1 0.00000 0.08477 0.50000 0.39600 0.01264 Fe 0
MgM2 0.00000 0.17755 0.00000 0.69200 0.00697 Mg 0
FeM2 0.00000 0.17755 0.00000 0.30800 0.00697 Fe 0
MgM3 0.00000 0.00000 0.00000 0.60700 0.00797 Mg 0
FeM3 0.00000 0.00000 0.00000 0.39300 0.00797 Fe 0
CaM4 0.00000 0.27899 0.50000 0.92400 0.01140 Ca 0
FeM4* 0.00000 0.25670 0.50000 0.12000 0.01500 Fe 0
KAM 0.53580 0.00000 0.07010 0.34200 0.06230 K 0
NaA2 0.00000 0.46690 0.00000 0.05500 0.01200 Na 0
O1 0.10672 0.08809 0.21790 1.00000 0.01098 O 0
O2 0.11882 0.17250 0.73047 1.00000 0.01044 O 0
O3 0.10764 0.00000 0.71170 1.00000 0.01400 O 0
O4 0.36636 0.25070 0.78898 1.00000 0.01346 O 0
O5 0.35050 0.13952 0.10879 1.00000 0.01342 O 0
O6 0.34587 0.11772 0.60748 1.00000 0.01456 O 0
O7 0.34077 0.00000 0.28290 1.00000 0.01770 O 0
H 0.20700 0.00000 0.74300 1.00000 0.05000 H 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
;
2023-05-23T09:25:22+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 0005067
