#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009484.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_9009484
loop_
_publ_author_name
'Makino, K.'
'Tomita, K.'
'Suwa, K.'
_publ_section_title
;
 Effect of chlorine on the crystal structure of a chlorine-rich hastingsite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              677
_journal_page_last               685
_journal_paper_doi               10.1180/minmag.1993.057.389.12
_journal_volume                  57
_journal_year                    1993
_chemical_compound_source        'West Ongul, East Antarctica'
_chemical_formula_sum
'Al2.4 Ca1.992 Cl0.9 Fe3.771 H1.1 K0.685 Mg1.229 Na0.255 O23.1 Si5.6'
_chemical_name_mineral           Hastingsite
_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                 104.87
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.962
_cell_length_b                   18.283
_cell_length_c                   5.372
_cell_volume                     945.663
_database_code_amcsd             0014502
_exptl_crystal_density_diffrn    3.433
_cod_original_cell_volume        945.664
_cod_original_formula_sum
'K.685 Na.255 Ca1.992 (Fe3.771 Mg1.229) Al2.4 Si5.6 O23.1 Cl.9 H1.1'
_cod_database_code               9009484
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
KA 0.50000 0.00000 0.00000 0.68500 0.05509 K 0
NaA 0.50000 0.00000 0.00000 0.24700 0.05509 Na 0
Ca4 0.00000 0.28100 0.50000 0.99600 0.01153 Ca 0
Na4 0.00000 0.28100 0.50000 0.00400 0.01153 Na 0
Fe1 0.00000 0.09450 0.50000 0.81900 0.01102 Fe 0
Mg1 0.00000 0.09450 0.50000 0.18100 0.01102 Mg 0
Mg2 0.00000 0.17890 0.00000 0.40500 0.00760 Mg 0
Fe2 0.00000 0.17890 0.00000 0.59500 0.00760 Fe 0
Fe3 0.00000 0.00000 0.00000 0.94300 0.01039 Fe 0
Mg3 0.00000 0.00000 0.00000 0.05700 0.01039 Mg 0
AlT1 0.27810 0.08590 0.30130 0.60000 0.00659 Al 0
SiT1 0.27810 0.08590 0.30130 0.40000 0.00659 Si 0
SiT2 0.29130 0.17320 0.81160 1.00000 0.00722 Si 0
O1 0.10400 0.09120 0.21420 1.00000 0.01001 O 0
O2 0.12160 0.17770 0.73500 1.00000 0.01039 O 0
O-H3A 0.11530 0.00000 0.70640 0.55000 0.00925 O 1
Cl3B 0.16390 0.00000 0.73680 0.45000 0.00861 Cl 0
O4 0.36920 0.24970 0.79510 1.00000 0.01089 O 0
O5 0.34760 0.13650 0.10080 1.00000 0.01153 O 0
O6 0.34270 0.12240 0.59830 1.00000 0.01216 O 0
O7 0.33330 0.00000 0.29900 1.00000 0.01608 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
;
2023-05-23T09:17:25+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
;
2024-08-02T12:21:20+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3A' -> 'O-H3A'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014502
