#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003670.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_9003670
loop_
_publ_author_name
'Iezzi, G.'
'Gatta, G. D.'
'Kockelmann, W.'
'Della Ventura, G.'
'Rinaldi, R.'
'Schafer, W.'
'Piccinini, M.'
'Gaillard, F.'
_publ_section_title
;Low-T neutron powder-diffraction and synchrotron-radiation IR study of
 synthetic amphibole Na(NaMg)Mg5Si8O22(OH)2 Sample: T = 8 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              695
_journal_page_last               700
_journal_paper_doi               10.2138/am.2005.1764
_journal_volume                  90
_journal_year                    2004
_chemical_formula_structural     Na(NaMg)Mg5Si8O22(OH)2
_chemical_formula_sum            'D0.63 H1.37 Mg6.13 Na1.71 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                 102.597
_cell_angle_gamma                90
_cell_length_a                   9.70169
_cell_length_b                   17.89537
_cell_length_c                   5.25744
_cell_formula_units_Z            2
_cell_volume                     890.800
_diffrn_ambient_temperature      8
_exptl_crystal_density_diffrn    2.981
_cod_original_formula_sum        'Na1.71 Mg6.13 Si8 O24 (H1.37 D.63)'
_cod_database_code               9003670
loop_
_symmetry_equiv_pos_as_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 0.26461 0.25000 0.06038 0.83000 0.00688
MgA 0.26461 0.25000 0.06038 0.07000 0.00688
Mg1 -0.24280 0.33860 0.48952 1.00000 0.00688
Mg2 -0.25451 0.43158 0.97520 1.00000 0.00688
Mg3 -0.25442 0.25000 0.95277 1.00000 0.00688
Mg4 -0.24565 0.50741 0.48160 0.37000 0.00688
Na4 -0.24565 0.50741 0.48160 0.31000 0.00688
Mg4' -0.27291 0.52696 0.50151 0.16000 0.00688
Na4' -0.27291 0.52696 0.50151 0.13000 0.00688
Si1A 0.03609 0.33535 0.25812 1.00000 0.00328
Si1B 0.53071 0.83565 0.30186 1.00000 0.00328
Si2A 0.03892 0.42099 0.76004 1.00000 0.00328
Si2B 0.54552 0.91791 0.80965 1.00000 0.00328
O1A -0.13735 0.33691 0.19646 1.00000 0.00357
O1B 0.36675 0.83608 0.22068 1.00000 0.00357
O2A -0.13335 0.42242 0.70321 1.00000 0.00357
O2B 0.37525 0.91974 0.74919 1.00000 0.00357
O3A -0.15111 0.25000 0.70244 1.00000 0.00357
O3B 0.35997 0.75000 0.71712 1.00000 0.00357
O4A 0.11908 0.49933 0.80839 1.00000 0.00357
O4B 0.63160 0.99345 0.77154 1.00000 0.00357
O5A 0.09694 0.36393 0.01295 1.00000 0.00357
O5B 0.60373 0.88605 0.10438 1.00000 0.00357
O6A 0.09837 0.38166 0.52814 1.00000 0.00357
O6B 0.59421 0.85628 0.61049 1.00000 0.00357
O7A 0.08616 0.25000 0.30292 1.00000 0.00357
O7B 0.58935 0.75000 0.26556 1.00000 0.00357
H1 -0.04591 0.25000 0.75809 0.71000 0.00688
D1 -0.04591 0.25000 0.75809 0.29000 0.00688
H2 0.53612 0.25000 0.21111 0.66000 0.00688
D2 0.53612 0.25000 0.21111 0.34000 0.00688
_database_code_amcsd 0003768
