#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002271.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_9002271
loop_
_publ_author_name
'Oberti, R.'
'Vannucci, R.'
'Zanetti, A.'
'Tiepolo, M.'
'Brumm, R. C.'
_publ_section_title
;A Crystal Chemical re-evaluation of amphibole/melt and
 amphibole/clinopyroxene DTi values in petrogenetic studies SAMPLE 5
;
_journal_name_full               'American Mineralogist'
_journal_page_first              407
_journal_page_last               419
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al2.68 Ca2.88 F0.02 Fe1.95 H2 K5 Mg2.77 Na1.87 O23.98 Si5.92 Ti0.6'
_chemical_name_mineral           Pargasite
_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                 104.91
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.806
_cell_length_b                   18.026
_cell_length_c                   5.308
_cell_volume                     906.668
_database_code_amcsd             0002355
_exptl_crystal_density_diffrn    4.335
_cod_original_formula_sum
'O23.98 F.02 Si5.92 Al2.68 Fe1.95 Ti.6 Mg2.77 Ca2.88 Na1.87 K5 H2'
_cod_database_code               9002271
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
O1 0.10756 0.08769 0.21629 1.00000 ? O 0
O2 0.11961 0.17287 0.73048 1.00000 ? O 0
O3 0.10908 0.00000 0.71249 0.47000 ? O 0
F3 0.10908 0.00000 0.71249 0.01000 ? F 0
O-h3 0.10908 0.00000 0.71249 0.52000 ? O 0
O4 0.36794 0.25011 0.78365 1.00000 ? O 0
O5 0.35154 0.14012 0.10885 1.00000 ? O 0
O6 0.34593 0.11587 0.60694 1.00000 ? O 0
O7 0.34293 0.00000 0.27231 1.00000 ? O 0
SiT1 0.28356 0.08535 0.30044 0.74000 ? Si 0
AlT1 0.28356 0.08535 0.30044 0.26000 ? Al 0
SiT2 0.29250 0.17227 0.80958 0.74000 ? Si 0
AlT2 0.29250 0.17227 0.80958 0.26000 ? Al 0
AlM1 0.00000 0.08641 0.50000 0.12000 ? Al 0
FeM1 0.00000 0.08641 0.50000 0.27000 ? Fe 0
TiM1 0.00000 0.08641 0.50000 0.12000 ? Ti 0
MgM1 0.00000 0.08641 0.50000 0.49000 ? Mg 0
AlM2 0.00000 0.17782 0.00000 0.12000 ? Al 0
FeM2 0.00000 0.17782 0.00000 0.27000 ? Fe 0
TiM2 0.00000 0.17782 0.00000 0.12000 ? Ti 0
MgM2 0.00000 0.17782 0.00000 0.49000 ? Mg 0
AlM3 0.00000 0.00000 0.00000 0.12000 ? Al 0
FeM3 0.00000 0.00000 0.00000 0.27000 ? Fe 0
TiM3 0.00000 0.00000 0.00000 0.12000 ? Ti 0
MgM3 0.00000 0.00000 0.00000 0.49000 ? Mg 0
MgM4 0.00000 0.27844 0.50000 0.08000 ? Mg 0
FeM4 0.00000 0.27844 0.50000 0.15000 ? Fe 0
CaM4 0.00000 0.27844 0.50000 0.72000 ? Ca 0
NaM4 0.00000 0.27844 0.50000 0.05000 ? Na 0
NaA 0.00000 0.50000 0.00000 0.33000 ? Na 0
KA 0.00000 0.50000 0.00000 1.00000 ? K 0
NaAM 0.06031 0.50000 0.12244 0.33000 ? Na 0
KAM 0.06031 0.50000 0.12244 1.00000 ? K 0
NaA2 0.00000 0.47223 0.00000 0.34000 ? Na 0
KA2 0.00000 0.47223 0.00000 1.00000 ? K 0
H 0.18755 0.00000 0.76700 1.00000 0.01267 H 0
MgM42 0.00000 0.25955 0.50000 0.08000 0.02132 Mg 0
FeM42 0.00000 0.25955 0.50000 0.15000 0.02132 Fe 0
CaM42 0.00000 0.25955 0.50000 0.72000 0.02132 Ca 0
NaM42 0.00000 0.25955 0.50000 0.05000 0.02132 Na 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
;
2023-05-18T08:40:05+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
;
2024-08-02T12:20:11+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh3' -> 'O-h3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002355
