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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009491.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_9009491
loop_
_publ_author_name
'Alietti, E.'
'Brigatti, M. F.'
'Capedri, S.'
'Poppi, L.'
_publ_section_title
;
 The roedderite-chayesite series from Spanish lamproites:
 crystal chemical characterization
 Locality: Cancarix, Albacete province, Spain
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              655
_journal_page_last               662
_journal_volume                  58
_journal_year                    1994
_chemical_formula_sum            'Fe0.85 K0.9 Mg4.15 Na0.2 O30 Si12'
_chemical_name_mineral           Chayesite
_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                   10.118
_cell_length_b                   10.118
_cell_length_c                   14.300
_cell_volume                     1267.815
_exptl_crystal_density_diffrn    2.633
_[local]_cod_chemical_formula_sum_orig 'K.9 Na.2 (Mg4.15 Fe.85) Si12 O30'
_cod_database_code               9009491
loop_
_symmetry_equiv_pos_as_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
KC 0.02558 0.02558 0.02659 0.01279 0.00000 0.00000
NaC 0.02558 0.02558 0.02659 0.01279 0.00000 0.00000
MgA 0.02191 0.02191 0.02533 0.01102 0.00000 0.00000
Fe3+A 0.02191 0.02191 0.02533 0.01102 0.00000 0.00000
MgT2 0.00760 0.01925 0.00975 0.00963 0.00000 0.00000
Fe3+T2 0.00760 0.01925 0.00975 0.00963 0.00000 0.00000
SiT1 0.01191 0.01342 0.01064 0.00709 0.00063 0.00063
O1 0.02913 0.02660 0.01279 0.01393 0.00000 0.00000
O2 0.01950 0.02368 0.02065 0.01355 0.00013 -0.00076
O3 0.01507 0.01672 0.01546 0.00773 -0.00127 -0.00228
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
KC 0.00000 0.00000 0.25000 0.90000 0.02584
NaC 0.00000 0.00000 0.25000 0.10000 0.02584
NaB 0.33333 0.66667 0.00000 0.05000 0.01520
MgA 0.33333 0.66667 0.25000 0.83000 0.02305
Fe3+A 0.33333 0.66667 0.25000 0.17000 0.02305
MgT2 0.50000 0.50000 0.25000 0.83000 0.01089
Fe3+T2 0.50000 0.50000 0.25000 0.17000 0.01089
SiT1 0.23840 0.35292 0.39072 1.00000 0.01165
O1 0.12980 0.39480 0.00000 1.00000 0.02229
O2 0.21950 0.27760 0.13320 1.00000 0.02001
O3 0.15450 0.49640 0.17250 1.00000 0.01583
_journal_paper_doi 10.1180/minmag.1994.058.393.16