#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015859.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_9015859
loop_
_publ_author_name
'Halenius, U.'
'Bosi, F.'
_publ_section_title
;
 Cation ordering in Pb2+-bearing, Mn3+-rich pargasite from Langban, Sweden
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1635
_journal_page_last               1640
_journal_paper_doi               10.2138/am.2012.4137
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Langban, Sweden'
_chemical_formula_sum
'Al1.898 Ca1.93 Fe0.05 H2 K0.06 Mg4.24 Mn0.57 Na1.8 O24 Pb0.134 Si6.372'
_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                 105.445
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9448
_cell_length_b                   18.0171
_cell_length_c                   5.2829
_cell_volume                     912.387
_database_code_amcsd             0019530
_exptl_crystal_density_diffrn    3.284
_cod_original_formula_sum
'Na1.8 Pb.134 K.06 Mg4.24 Mn.57 Fe.05 Al1.898 Ca1.93 Si6.372 O24 H2'
_cod_database_code               9015859
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 0.47416 0.00000 0.90000 0.06390 Na 0
Pb2+A2 0.00000 0.47416 0.00000 0.06700 0.06390 Pb 0
KA2 0.00000 0.47416 0.00000 0.03000 0.06390 K 0
MgM1 0.00000 0.08888 0.50000 0.91000 0.00620 Mg 0
Mn3+M1 0.00000 0.08888 0.50000 0.05500 0.00620 Mn 0
Fe3+M1 0.00000 0.08888 0.50000 0.02500 0.00620 Fe 0
AlM1 0.00000 0.08888 0.50000 0.01000 0.00620 Al 0
MgM2 0.00000 0.17595 0.00000 0.80500 0.00510 Mg 0
Mn3+M2 0.00000 0.17595 0.00000 0.14000 0.00510 Mn 0
AlM2 0.00000 0.17595 0.00000 0.05500 0.00510 Al 0
MgM3 0.00000 0.00000 0.00000 0.81000 0.00580 Mg 0
Mn3+M3 0.00000 0.00000 0.00000 0.04000 0.00580 Mn 0
AlM3 0.00000 0.00000 0.00000 0.14000 0.00580 Al 0
CaM4 0.00000 0.27952 0.50000 0.96500 0.00906 Ca 0
Mn2+M4* 0.00000 0.26280 0.50000 0.07000 0.01100 Mn 0
SiT1 0.27974 0.08489 0.30315 0.59300 0.00699 Si 0
AlT1 0.27974 0.08489 0.30315 0.40700 0.00699 Al 0
SiT2 0.28968 0.17254 0.81127 1.00000 0.00629 Si 0
O1 0.10767 0.08634 0.21947 1.00000 0.00910 O 0
O2 0.12024 0.17250 0.72790 1.00000 0.00760 O 0
O3 0.10770 0.00000 0.71802 1.00000 0.00890 O 0
O4 0.36588 0.24907 0.78694 1.00000 0.01010 O 0
O5 0.34870 0.13969 0.11256 1.00000 0.01140 O 0
O6 0.34450 0.11446 0.61330 1.00000 0.01180 O 0
O7 0.34069 0.00000 0.27340 1.00000 0.01320 O 0
H3 0.21000 0.00000 0.76600 1.00000 0.01300 H 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
;
2023-05-23T09:21:25+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 0019530
