#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002272.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_9002272
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 6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              407
_journal_page_last               419
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al2.8 Ca3.28 F0.12 Fe2.82 H2 K0.55 Mg5.45 Na1.28 O23.88 Si6 Ti0.45'
_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                 105.13
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.880
_cell_length_b                   18.095
_cell_length_c                   5.322
_cell_volume                     918.478
_database_code_amcsd             0002356
_exptl_crystal_density_diffrn    4.065
_cod_original_formula_sum
'O23.88 F.12 Si6 Al2.8 Fe2.82 Ti.45 Mg5.45 Ca3.28 Na1.28 K.55 H2'
_cod_database_code               9002272
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 0.10617 0.08922 0.21595 1.00000 ? O 0
O2 0.11972 0.17393 0.73130 1.00000 ? O 0
O3 0.10834 0.00000 0.71176 0.42000 ? O 0
F3 0.10834 0.00000 0.71176 0.06000 ? F 0
O-h3 0.10834 0.00000 0.71176 0.52000 ? O 0
O4 0.36821 0.24976 0.78791 1.00000 ? O 0
O5 0.34998 0.13919 0.10798 1.00000 ? O 0
O6 0.34436 0.11723 0.60696 1.00000 ? O 0
O7 0.33837 0.00000 0.28153 1.00000 ? O 0
SiT1 0.28114 0.08571 0.30215 0.75000 ? Si 0
AlT1 0.28114 0.08571 0.30215 0.25000 ? Al 0
SiT2 0.29150 0.17263 0.81119 0.75000 ? Si 0
AlT2 0.29150 0.17263 0.81119 0.25000 ? Al 0
AlM1 0.00000 0.08753 0.50000 0.16000 ? Al 0
FeM1 0.00000 0.08753 0.50000 0.46000 ? Fe 0
TiM1 0.00000 0.08753 0.50000 0.09000 ? Ti 0
MgM1 0.00000 0.08753 0.50000 0.29000 ? Mg 0
AlM2 0.00000 0.17832 0.00000 0.16000 ? Al 0
FeM2 0.00000 0.17832 0.00000 0.46000 ? Fe 0
TiM2 0.00000 0.17832 0.00000 0.09000 ? Ti 0
MgM2 0.00000 0.17832 0.00000 0.29000 ? Mg 0
AlM3 0.00000 0.00000 0.00000 0.16000 ? Al 0
FeM3 0.00000 0.00000 0.00000 0.46000 ? Fe 0
TiM3 0.00000 0.00000 0.00000 0.09000 ? Ti 0
MgM3 0.00000 0.00000 0.00000 0.29000 ? Mg 0
MgM4 0.00000 0.27902 0.50000 1.00000 ? Mg 0
FeM4 0.00000 0.27902 0.50000 0.13000 ? Fe 0
CaM4 0.00000 0.27902 0.50000 0.82000 ? Ca 0
NaM4 0.00000 0.27902 0.50000 0.04000 ? Na 0
NaA 0.00000 0.50000 0.00000 0.22000 ? Na 0
KA 0.00000 0.50000 0.00000 0.11000 ? K 0
NaAM 0.04354 0.50000 0.08824 0.22000 ? Na 0
KAM 0.04354 0.50000 0.08824 0.11000 ? K 0
NaA2 0.00000 0.47101 0.00000 0.23000 ? Na 0
KA2 0.00000 0.47101 0.00000 0.11000 ? K 0
H 0.18857 0.00000 0.75610 1.00000 0.01267 H 0
MgM42 0.00000 0.25756 0.50000 1.00000 0.01490 Mg 0
FeM42 0.00000 0.25756 0.50000 0.13000 0.01490 Fe 0
CaM42 0.00000 0.25756 0.50000 0.82000 0.01490 Ca 0
NaM42 0.00000 0.25756 0.50000 0.04000 0.01490 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 0002356
