#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009452.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_9009452
loop_
_publ_author_name
'Hawthorne, F. C.'
'Grundy, H. D.'
_publ_section_title
;The crystal chemistry of the amphiboles II. Refinement of the crystal
 structure of oxy-kaersutite Locality: Kangerdluarsuq, Southern Greenland
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              390
_journal_page_last               400
_journal_paper_doi               10.1180/minmag.1973.039.304.02
_journal_volume                  39
_journal_year                    1973
_chemical_compound_source        'Kangerdluarsuq, Southern Greenland'
_chemical_formula_sum
'Al2.49 Ca1.92 Fe1.053 K0.44 Mg3.133 Mn0.01 Na0.54 O24 Si5.88 Ti0.514'
_chemical_name_mineral           Oxy-kaersutite
_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                 105.388
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8920
_cell_length_b                   18.064
_cell_length_c                   5.3116
_cell_volume                     915.100
_database_code_amcsd             0014462
_exptl_crystal_density_diffrn    3.205
_cod_original_formula_sum
'Na.54 K.44 Ca1.92 Mn.01 Mg3.133 Fe1.053 Ti.514 Al2.49 Si5.88 O24'
_cod_database_code               9009452
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
NaA2 0.00000 0.49170 0.00000 0.27000 0.01456 Na 0
KAm 0.04670 0.50000 0.09010 0.22000 0.02229 K 0
CaM4 0.00000 0.27890 0.50000 0.96000 ? Ca 0
MnM4 0.00000 0.27890 0.50000 0.00500 ? Mn 0
MgM4 0.00000 0.27890 0.50000 0.02500 ? Mg 0
FeM4 0.00000 0.27890 0.50000 0.01000 ? Fe 0
MgM1 0.00000 0.08170 0.50000 0.65700 ? Mg 0
FeM1 0.00000 0.08170 0.50000 0.34300 ? Fe 0
MgM2 0.00000 0.17670 0.00000 0.50200 ? Mg 0
FeM2 0.00000 0.17670 0.00000 0.05600 ? Fe 0
TiM2 0.00000 0.17670 0.00000 0.25700 ? Ti 0
AlM2 0.00000 0.17670 0.00000 0.18500 ? Al 0
MgM3 0.00000 0.00000 0.00000 0.76500 ? Mg 0
FeM3 0.00000 0.00000 0.00000 0.23500 ? Fe 0
AlT1 0.28230 0.08560 0.30450 0.47000 ? Al 0
SiT1 0.28230 0.08560 0.30450 0.53000 ? Si 0
AlT2 0.29080 0.17304 0.81180 0.06000 ? Al 0
SiT2 0.29080 0.17304 0.81180 0.94000 ? Si 0
O1 0.10580 0.08700 0.21960 1.00000 ? O 0
O2 0.11840 0.17130 0.72910 1.00000 ? O 0
O3 0.10650 0.00000 0.71600 1.00000 ? O 0
O4 0.36510 0.25140 0.78910 1.00000 ? O 0
O5 0.35040 0.14020 0.11070 1.00000 ? O 0
O6 0.34690 0.11810 0.60940 1.00000 ? O 0
O7 0.34140 0.00000 0.28590 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:17:23+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014462
