#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/51/9015124.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_9015124
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: FR12 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 the Massif Central, France'
_chemical_formula_sum            'Ca1.784 Fe1.72 K0.1 Mg3.494 Na1.058 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                 105.380
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8165
_cell_length_b                   18.0126
_cell_length_c                   5.3002
_cell_volume                     903.623
_database_code_amcsd             0005060
_exptl_crystal_density_diffrn    3.269
_cod_original_formula_sum        'Si8 Fe1.72 Mg3.494 Ca1.784 Na1.058 K.1 O24'
_cod_database_code               9015124
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 0.28484 0.08529 0.30361 1.00000 0.00866 Si 0
SiT2 0.29145 0.17267 0.81034 1.00000 0.00688 Si 0
FeM1 0.00000 0.07962 0.50000 0.50100 0.01026 Fe 0
MgM1 0.00000 0.07962 0.50000 0.49900 0.01026 Mg 0
MgM2 0.00000 0.17705 0.00000 0.80000 0.00693 Mg 0
FeM2 0.00000 0.17705 0.00000 0.20000 0.00693 Fe 0
MgM3 0.00000 0.00000 0.00000 0.68200 0.00730 Mg 0
FeM3 0.00000 0.00000 0.00000 0.31800 0.00730 Fe 0
CaM4 0.00000 0.27860 0.50000 0.89200 0.01021 Ca 0
MgM4* 0.00000 0.25730 0.50000 0.10700 0.01600 Mg 0
NaAm 0.52820 0.00000 0.05860 0.52900 0.05500 Na 0
KA2 0.00000 0.46590 0.00000 0.05000 0.03900 K 0
O1 0.10776 0.08648 0.21950 1.00000 0.00929 O 0
O2 0.11798 0.17048 0.72650 1.00000 0.00958 O 0
O3 0.10423 0.00000 0.71540 1.00000 0.01270 O 0
O4 0.36431 0.25155 0.78850 1.00000 0.01262 O 0
O5 0.35135 0.14023 0.10900 1.00000 0.01303 O 0
O6 0.34857 0.11834 0.60790 1.00000 0.01341 O 0
O7 0.34548 0.00000 0.28410 1.00000 0.01750 O 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
;
2023-05-23T09:21:26+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 0005060
