#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002345.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_9002345
loop_
_publ_author_name
'Gasparik, T.'
'Tripathi, A.'
'Parise, J. B.'
_publ_section_title
;
 Structure of a new Al-rich phase, [K,Na].9[Mg,Fe]2[Mg,Fe,Al,Si]6O12,
 synthesized at 24 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              613
_journal_page_last               618
_journal_volume                  85
_journal_year                    2000
_chemical_formula_structural     '[K,Na].9[Mg,Fe]2[Mg,Fe,Al,Si]6O12'
_chemical_formula_sum
'Al1.305 Ca0.02 Fe0.3 K0.28 Mg1.295 Na0.16 O6 Si1.05'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.830
_cell_length_b                   8.830
_cell_length_c                   2.779
_cell_formula_units_Z            2
_cell_volume                     187.647
_database_code_amcsd             0002429
_exptl_crystal_density_diffrn    3.971
_exptl_crystal_pressure_history  'synthesized at 24 GPa'
_cod_original_formula_sum
'Mg1.295 Fe.3 Al1.305 Si1.05 Ca.02 K.28 Na.16 O6'
_cod_database_code               9002345
_amcsd_formula_title             '[K,Na].9[Mg,Fe]2[Mg,Fe,Al,Si]6O12'
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+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
Mg1 -0.34470 0.01000 0.75000 0.15500 ?
Fe1 -0.34470 0.01000 0.75000 0.05000 ?
Al1 -0.34470 0.01000 0.75000 0.43500 ?
Si1 -0.34470 0.01000 0.75000 0.35000 ?
Ca2 0.33333 0.66667 0.25000 0.02000 ?
Mg2 0.33333 0.66667 0.25000 0.83000 ?
Fe2 0.33333 0.66667 0.25000 0.15000 ?
K3 0.00000 0.00000 0.86630 0.14000 0.01000
Na3 0.00000 0.00000 0.86630 0.08000 0.01000
O1 0.12810 0.52980 0.75000 1.00000 ?
O2 -0.11160 0.20520 0.75000 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002429
