#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011115.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_9011115
loop_
_publ_author_name
'Khan, A. A.'
'Baur, W. H.'
'Forbes, W. C.'
_publ_section_title
;
 Synthetic magnesian merrihueite, dipotassium pentamagnesium dodecasilicate:
 a tetrahedral magnesiosilicate framework crystal structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              267
_journal_page_last               272
_journal_paper_doi               10.1107/S0567740872002171
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'K2 Mg5 O30 Si12'
_chemical_name_mineral           Merrihueite
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.222
_cell_length_b                   10.222
_cell_length_c                   14.152
_cell_formula_units_Z            2
_cell_volume                     1280.620
_database_code_amcsd             0009423
_exptl_crystal_density_diffrn    2.637
_cod_original_formula_sum        'K2 Mg5 Si12 O30'
_cod_database_code               9011115
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,-z
x-y,x,z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,-z
-x,-y,z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,-z
y,-x+y,z
-x+y,y,1/2+z
x-y,-y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 0.01270 0.01270 0.02334 0.00635 0.00000 0.00000
K2 0.01112 0.01112 0.01826 0.00556 0.00000 0.00000
Mg1 0.00635 0.00635 0.01420 0.00318 0.00000 0.00000
Mg2 0.01191 0.00794 0.01218 0.00397 0.00000 0.00000
Si 0.00834 0.01151 0.00812 0.00516 -0.00063 -0.00127
O1 0.02461 0.02461 0.00913 0.01270 0.00000 0.00000
O2 0.01985 0.02184 0.01725 0.01548 0.00063 0.00190
O3 0.01270 0.01151 0.01420 0.00596 -0.00063 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 0.00000 0.00000 0.25000 1.00000
K2 0.33333 0.66667 0.00000 0.50000
Mg1 0.33333 0.66667 0.25000 1.00000
Mg2 0.50000 0.00000 0.25000 1.00000
Si 0.11260 0.34840 0.11240 1.00000
O1 0.12390 0.37880 0.00000 1.00000
O2 0.21830 0.27630 0.13960 1.00000
O3 0.15510 0.49680 0.17080 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009423
