#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/26/9002655.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_9002655
loop_
_publ_author_name
'Yang, H.'
'Konzett, J.'
'Prewitt, C. T.'
_publ_section_title
;
 Crystal structure of phase X, a high pressure alkali-rich hydrous silicate
 and its anhydrous equivalent
 Sample: JKW42
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1483
_journal_page_last               1488
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'Al0.12 Mg1.88 Na1.78 O7 Si2'
_chemical_name_common            Phase-X
_chemical_name_mineral           Phase-X
_space_group_IT_number           162
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9827
_cell_length_b                   4.9827
_cell_length_c                   6.4354
_cell_formula_units_Z            1
_cell_volume                     138.368
_database_code_amcsd             0002744
_exptl_crystal_density_diffrn    3.096
_cod_original_formula_sum        'Na1.78 (Mg1.88 Al.12) Si2 O7'
_cod_database_code               9002655
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,z
y,-x+y,-z
-y,-x,-z
-x+y,-x,z
-x,-x+y,z
-x,-y,-z
-x+y,y,-z
-y,x-y,z
y,x,z
x-y,x,-z
x,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 0.33333 0.66667 0.50000 0.89000 0.04200
MgM 0.66667 0.33333 0.00000 0.94000 0.01100
AlM 0.66667 0.33333 0.00000 0.06000 0.01100
Si 0.00000 0.00000 0.24800 1.00000 0.00900
O1 0.00000 0.00000 0.50000 1.00000 0.05400
O2 0.31870 0.00000 0.81560 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002744
