#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017696.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_9017696
loop_
_publ_author_name
'Oberti, R.'
'Boiocchi, M.'
'Hawthorne, F. C.'
'Ball, N. A.'
'Harlow, G. E.'
_publ_section_title
;
 Magnesio-arfvedsonite from Jade mine tract, Myanmar:
 mineral description and crystal chemistry
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              253
_journal_page_last               260
_journal_volume                  79
_journal_year                    2015
_chemical_compound_source        'Jade mine tract, Myanmar'
_chemical_formula_sum
'Al0.12 Ca0.4 F0.02 Fe0.62 H1.98 K0.04 Mg4.26 Mn0.01 Na2.53 O24 Si7.99 Ti0.03'
_chemical_name_mineral           Magnesio-arfvedsonite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.799
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8666
_cell_length_b                   17.9283
_cell_length_c                   5.2839
_cell_volume                     907.700
_database_code_amcsd             0020742
_exptl_crystal_density_diffrn    3.035
_cod_data_source_file            inputs/fixed/downloads/18/18603.cif
_cod_data_source_block           18603
_cod_original_formula_sum
'Na2.53 K.04 Mg4.26 Fe.62 Al.12 Ti.03 Ca.4 Mn.01 Si7.99 O24 F.02 H1.98'
_cod_database_code               9017696
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
Na1 0.00000 0.50000 0.00000 0.24000 0.02500
K1 0.00000 0.50000 0.00000 0.04000 0.02500
Na2 0.02690 0.50000 0.07890 0.12100 0.03580
Na3 0.00000 0.47220 0.00000 0.23900 0.02960
Mg1 0.00000 0.08931 0.50000 0.97500 0.00920
Fe1 0.00000 0.08931 0.50000 0.02500 0.00920
Mg2 0.00000 0.18136 0.00000 0.67500 0.01010
Fe2 0.00000 0.18136 0.00000 0.25500 0.01010
Al2_1 0.00000 0.18136 0.00000 0.05500 0.01010
Ti2 0.00000 0.18136 0.00000 0.01500 0.01010
Mg3 0.00000 0.00000 0.00000 0.96000 0.00860
Fe3 0.00000 0.00000 0.00000 0.04000 0.00860
Na4 0.00000 0.27565 0.50000 0.78500 0.01760
Ca4 0.00000 0.27565 0.50000 0.20000 0.01760
Fe4 0.00000 0.27565 0.50000 0.01000 0.01760
Mn4 0.00000 0.27565 0.50000 0.00500 0.01760
Si1 0.27914 0.08555 0.29283 1.00000 0.00770
Si2 0.28644 0.17171 0.79961 0.99750 0.00830
Al2_2 0.28644 0.17171 0.79961 0.00250 0.00830
O1 0.11205 0.08691 0.21497 1.00000 0.00940
O2 0.11851 0.16938 0.73005 1.00000 0.01050
O3 0.10746 0.00000 0.71104 0.99000 0.01110
F3 0.10746 0.00000 0.71104 0.01000 0.01110
O4 0.36231 0.24944 0.79553 1.00000 0.01310
O5 0.34806 0.12899 0.08433 1.00000 0.01240
O6 0.34186 0.11724 0.58627 1.00000 0.01270
O7 0.33811 0.00000 0.28808 1.00000 0.01260
H 0.19000 0.00000 0.74300 0.99000 0.01000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:23+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al2'  converted to 'Al2_1'
duplicated label 'Al2' at index 18 converted to 'Al2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020742
