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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/72/9007247.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_9007247
loop_
_publ_author_name
'Camara, F.'
'Oberti, R.'
'Iezzi, G.'
'Della Ventura, G.'
_publ_section_title
;
 The P2_1/m - C2/m phase transition in synthetic amphibole Na NaMg
 Mg5 Si8 O22 (OH)2: thermodynamic and crystal-chemical evaluation
 Sample: T = ambient
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              570
_journal_page_last               581
_journal_paper_doi               10.1007/s00269-003-0348-9
_journal_volume                  30
_journal_year                    2003
_chemical_formula_structural     Na2Mg6Si8O22(OH)2
_chemical_formula_sum            'H2 Mg6.19 Na1.62 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                 102.44
_cell_angle_gamma                90
_cell_length_a                   9.685
_cell_length_b                   17.920
_cell_length_c                   5.268
_cell_formula_units_Z            2
_cell_volume                     892.823
_database_code_amcsd             0008832
_exptl_crystal_density_diffrn    2.970
_cod_original_formula_sum        'Na1.62 Mg6.19 Si8 O24 H2'
_cod_database_code               9007247
_amcsd_formula_title             Na2Mg6Si8O22(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 0.26580 0.25000 0.04560 0.81000 0.04851
Mg1 -0.25000 0.33820 0.48470 1.00000 0.00811
Mg2 -0.25010 0.42950 0.98380 1.00000 0.00823
Mg3 -0.24960 0.25000 0.98580 1.00000 0.00773
Mg4 -0.24680 0.50650 0.48120 0.59500 0.01013
Na4* -0.26060 0.52090 0.47970 0.40500 0.01849
Si1A 0.03240 0.33550 0.26160 1.00000 0.00633
Si1B 0.53200 0.83440 0.29510 1.00000 0.00621
Si2A 0.04070 0.42150 0.76780 1.00000 0.00659
Si2B 0.54410 0.91950 0.79910 1.00000 0.00760
O1A -0.13680 0.33650 0.19700 1.00000 0.00747
O1B 0.36290 0.83670 0.22570 1.00000 0.00735
O2A -0.13000 0.42150 0.70210 1.00000 0.00912
O2B 0.37350 0.92190 0.73550 1.00000 0.00975
O3A -0.13980 0.25000 0.69370 1.00000 0.00861
O3B 0.35760 0.75000 0.72190 1.00000 0.00899
O4A 0.11990 0.49900 0.79510 1.00000 0.01368
O4B 0.62600 0.99380 0.76620 1.00000 0.02356
O5A 0.09650 0.36760 0.02370 1.00000 0.01203
O5B 0.60000 0.88520 0.09700 1.00000 0.01140
O6A 0.09960 0.38020 0.52690 1.00000 0.01267
O6B 0.59280 0.85780 0.59690 1.00000 0.01279
O7A 0.09220 0.25000 0.30060 1.00000 0.01089
O7B 0.58960 0.75000 0.26070 1.00000 0.01102
H1 -0.05600 0.25000 0.72700 1.00000 0.04889
H2 0.56100 0.25000 0.24600 1.00000 0.02799
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008832
