#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/72/9007249.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_9007249
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 = 270 C
;
_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           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                 102.26
_cell_angle_gamma                90
_cell_length_a                   9.723
_cell_length_b                   18.027
_cell_length_c                   5.301
_cell_formula_units_Z            2
_cell_volume                     907.951
_database_code_amcsd             0008834
_diffrn_ambient_temperature      543.15
_exptl_crystal_density_diffrn    2.920
_cod_original_formula_sum        'Na1.62 Mg6.19 Si8 O24 H2'
_cod_database_code               9007249
_amcsd_formula_title             Na2Mg6Si8O22(OH)2
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
NaA 0.00000 0.50000 0.00000 0.31000 0.02875
NaAm 0.02590 0.50000 0.09140 0.25000 0.03496
Mg1 0.00000 0.08830 0.50000 1.00000 0.01077
Mg2 0.00000 0.17950 0.00000 1.00000 0.01406
Mg3 0.00000 0.00000 0.00000 1.00000 0.01102
Mg4 0.00000 0.26200 0.50000 0.59500 0.03217
Na4 0.00000 0.26200 0.50000 0.40500 0.03217
Si1 0.28100 0.08500 0.27590 1.00000 0.00823
Si2 0.29240 0.17070 0.78330 1.00000 0.01064
O1 0.11260 0.08630 0.21170 1.00000 0.01089
O2 0.12210 0.17180 0.71910 1.00000 0.01444
O3 0.10880 0.00000 0.70580 1.00000 0.01393
O4 0.37140 0.24690 0.77980 1.00000 0.02280
O5 0.34670 0.12660 0.05880 1.00000 0.01976
O6 0.34560 0.11910 0.55910 1.00000 0.02153
O7 0.33930 0.00000 0.27820 1.00000 0.02077
H 0.19500 0.00000 0.76700 1.00000 0.00013
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008834
