#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004465.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_9004465
loop_
_publ_author_name
'Robinson, G. W.'
'Grice, J. D.'
'Gault, R. A.'
'Lalonde, A. E.'
_publ_section_title
;
 Potassicpargasite, a new member of the amphibole group
 from Pargas, Turku-Pori, Finland
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1535
_journal_page_last               1540
_journal_volume                  35
_journal_year                    1997
_chemical_compound_source        'Pargas, Turku-Pori, Finland'
_chemical_formula_sum
'Al2.36 Ca1.98 F0.86 Fe1.65 H0.9 K2.16 Mg2.65 Na1.74 O23.14 Si6.24 Ti0.1'
_chemical_name_mineral           Potassicpargasite
_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                 105.37
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.930
_cell_length_b                   18.057
_cell_length_c                   5.316
_cell_volume                     919.099
_database_code_amcsd             0005538
_exptl_crystal_density_diffrn    3.583
_cod_original_formula_sum
'Mg2.65 Fe1.65 Al2.36 Ti.1 Ca1.98 Na1.74 K2.16 Si6.24 O23.14 F.86 H.9'
_cod_database_code               9004465
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
MgM1 0.00000 0.08992 0.50000 0.53000 ? Mg 0
FeM1 0.00000 0.08992 0.50000 0.33000 ? Fe 0
AlM1 0.00000 0.08992 0.50000 0.12000 ? Al 0
TiM1 0.00000 0.08992 0.50000 0.02000 ? Ti 0
MgM2 0.00000 0.17721 0.00000 0.53000 ? Mg 0
FeM2 0.00000 0.17721 0.00000 0.33000 ? Fe 0
AlM2 0.00000 0.17721 0.00000 0.12000 ? Al 0
TiM2 0.00000 0.17721 0.00000 0.02000 ? Ti 0
MgM3 0.00000 0.00000 0.00000 0.53000 ? Mg 0
FeM3 0.00000 0.00000 0.00000 0.33000 ? Fe 0
AlM3 0.00000 0.00000 0.00000 0.12000 ? Al 0
TiM3 0.00000 0.00000 0.00000 0.02000 ? Ti 0
CaM4 0.00000 0.28025 0.50000 0.99000 ? Ca 0
NaM4 0.00000 0.28025 0.50000 0.01000 ? Na 0
KAm 0.02610 0.50000 0.05200 0.54000 ? K 0
NaAm 0.02610 0.50000 0.05200 0.43000 ? Na 0
KA2 0.00000 0.47400 0.00000 0.54000 0.04000 K 0
NaA2 0.00000 0.47400 0.00000 0.43000 0.04000 Na 0
SiT1 0.27870 0.08573 0.30400 0.78000 ? Si 0
AlT1 0.27870 0.08573 0.30400 0.22000 ? Al 0
SiT2 0.29038 0.17323 0.81370 0.78000 ? Si 0
AlT2 0.29038 0.17323 0.81370 0.22000 ? Al 0
O1 0.10510 0.08910 0.21640 1.00000 ? O 0
O2 0.12010 0.17420 0.73290 1.00000 ? O 0
O3 0.10760 0.00000 0.71370 0.12000 ? O 0
O-H3 0.10760 0.00000 0.71370 0.45000 ? O 1
F3 0.10760 0.00000 0.71370 0.43000 ? F 0
O4 0.36730 0.25010 0.79190 1.00000 ? O 0
O5 0.34890 0.13890 0.10980 1.00000 ? O 0
O6 0.34410 0.11870 0.60780 1.00000 ? O 0
O7 0.33750 0.00000 0.29080 1.00000 ? 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:08+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
;
2024-08-02T12:20:35+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 0005538
