#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002274.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_9002274
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 8
;
_journal_name_full               'American Mineralogist'
_journal_page_first              407
_journal_page_last               419
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al2.73 Ca3.16 F0.04 Fe2.33 H2 K3.85 Mg2.11 Na1.5 O23.96 Si5.92 Ti0.55'
_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                 105.07
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.853
_cell_length_b                   18.060
_cell_length_c                   5.314
_cell_volume                     913.080
_database_code_amcsd             0002358
_exptl_crystal_density_diffrn    4.166
_cod_original_formula_sum
'O23.96 F.04 Si5.92 Al2.73 Fe2.33 Ti.55 Mg2.11 Ca3.16 Na1.5 K3.85 H2'
_cod_database_code               9002274
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 0.10689 0.08862 0.21697 1.00000 ? O 0
O2 0.11962 0.17324 0.73142 1.00000 ? O 0
O3 0.10880 0.00000 0.71210 0.48000 ? O 0
F3 0.10880 0.00000 0.71210 0.02000 ? F 0
O-h3 0.10880 0.00000 0.71210 0.50000 ? O 0
O4 0.36755 0.25002 0.78775 1.00000 ? O 0
O5 0.35031 0.13919 0.10787 1.00000 ? O 0
O6 0.34491 0.11703 0.60693 1.00000 ? O 0
O7 0.34012 0.00000 0.27921 1.00000 ? O 0
SiT1 0.28177 0.08558 0.30185 0.74000 ? Si 0
AlT1 0.28177 0.08558 0.30185 0.26000 ? Al 0
SiT2 0.29146 0.17254 0.81068 0.74000 ? Si 0
AlT2 0.29146 0.17254 0.81068 0.26000 ? Al 0
AlM1 0.00000 0.08687 0.50000 0.13000 ? Al 0
FeM1 0.00000 0.08687 0.50000 0.37000 ? Fe 0
TiM1 0.00000 0.08687 0.50000 0.11000 ? Ti 0
MgM1 0.00000 0.08687 0.50000 0.39000 ? Mg 0
AlM2 0.00000 0.17816 0.00000 0.13000 ? Al 0
FeM2 0.00000 0.17816 0.00000 0.37000 ? Fe 0
TiM2 0.00000 0.17816 0.00000 0.11000 ? Ti 0
MgM2 0.00000 0.17816 0.00000 0.39000 ? Mg 0
AlM3 0.00000 0.00000 0.00000 0.13000 ? Al 0
FeM3 0.00000 0.00000 0.00000 0.37000 ? Fe 0
TiM3 0.00000 0.00000 0.00000 0.11000 ? Ti 0
MgM3 0.00000 0.00000 0.00000 0.39000 ? Mg 0
MgM4 0.00000 0.27929 0.50000 0.04000 ? Mg 0
FeM4 0.00000 0.27929 0.50000 0.12000 ? Fe 0
CaM4 0.00000 0.27929 0.50000 0.79000 ? Ca 0
NaM4 0.00000 0.27929 0.50000 0.05000 ? Na 0
NaA 0.00000 0.50000 0.00000 0.26000 ? Na 0
KA 0.00000 0.50000 0.00000 0.77000 ? K 0
NaAM 0.05351 0.50000 0.10405 0.26000 ? Na 0
KAM 0.05351 0.50000 0.10405 0.77000 ? K 0
NaA2 0.00000 0.47348 0.00000 0.26000 ? Na 0
KA2 0.00000 0.47348 0.00000 0.77000 ? K 0
H 0.20647 0.00000 0.75928 1.00000 0.01267 H 0
MgM42 0.00000 0.26032 0.50000 0.04000 0.01491 Mg 0
FeM42 0.00000 0.26032 0.50000 0.12000 0.01491 Fe 0
CaM42 0.00000 0.26032 0.50000 0.79000 0.01491 Ca 0
NaM42 0.00000 0.26032 0.50000 0.05000 0.01491 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
;
2023-05-18T08:40:06+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
;
2024-08-02T12:20:12+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 0002358
