#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003443.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_9003443
loop_
_publ_author_name
'Iezzi, G.'
'Della Ventura, G.'
'Oberti, R.'
'Camara, F.'
'Holtz, F.'
_publ_section_title
'Synthesis and crystal-chemistry of Na(NaMg)Mg5Si8O22(OH)2, a P2_1/m amphibole'
_journal_name_full               'American Mineralogist'
_journal_page_first              640
_journal_page_last               646
_journal_volume                  89
_journal_year                    2004
_chemical_formula_structural     Na(NaMg)Mg5Si8O22(OH)2
_chemical_formula_sum            'H2 Mg6 Na2 O24 Si8'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.50
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.689
_cell_length_b                   17.938
_cell_length_c                   5.268
_cell_volume                     893.882
_database_code_amcsd             0003533
_exptl_crystal_density_diffrn    2.982
_cod_original_formula_sum        'Na2 Mg6 Si8 O24 H2'
_cod_database_code               9003443
_amcsd_formula_title             Na(NaMg)Mg5Si8O22(OH)2
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-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
NaA 0.26540 0.25000 0.04620 1.00000 0.04509
MgM1 -0.24990 0.33820 0.48500 1.00000 0.00823
MgM2 -0.25030 0.42950 0.98420 1.00000 0.00836
MgM3 -0.24940 0.25000 0.98590 1.00000 0.00785
NaM4 -0.24610 0.50540 0.48400 0.50000 0.01064
MgM4 -0.24610 0.50540 0.48400 0.50000 0.01064
SiT1A 0.03240 0.33550 0.26190 1.00000 0.00684
SiT1B 0.53210 0.83460 0.29490 1.00000 0.00659
SiT2A 0.04080 0.42140 0.76770 1.00000 0.00671
SiT2B 0.54390 0.91950 0.79890 1.00000 0.00849
O1A -0.13690 0.33680 0.19730 1.00000 0.00735
O1B 0.36290 0.83660 0.22550 1.00000 0.00722
O2A -0.13020 0.42170 0.70180 1.00000 0.00975
O2B 0.37340 0.92190 0.73550 1.00000 0.00912
O-h3A -0.13940 0.25000 0.69430 1.00000 0.00861
O-h3B 0.35770 0.75000 0.72210 1.00000 0.00912
O4A 0.11990 0.49930 0.79590 1.00000 0.01469
O4B 0.62580 0.99380 0.76580 1.00000 0.02280
O5A 0.09690 0.36740 0.02370 1.00000 0.01267
O5B 0.60020 0.88540 0.09690 1.00000 0.01229
O6A 0.09940 0.38000 0.52770 1.00000 0.01355
O6B 0.59340 0.85780 0.59640 1.00000 0.01355
O7A 0.09210 0.25000 0.29980 1.00000 0.01191
O7B 0.59050 0.75000 0.26130 1.00000 0.01051
H1 -0.05300 0.25000 0.75100 1.00000 0.04154
H2 0.56600 0.25000 0.24100 1.00000 0.02368
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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:25+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh3A' -> 'O-h3A'
'Oh3B' -> 'O-h3B'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003533
