#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009493.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_9009493
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            'Fe0.7 K0.93 Mg4.3 Na0.31 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                   10.122
_cell_length_b                   10.122
_cell_length_c                   14.320
_cell_volume                     1270.593
_exptl_crystal_density_diffrn    2.625
_[local]_cod_chemical_formula_sum_orig 'K.93 Na.31 (Mg4.3 Fe.7) Si12 O30'
_cod_database_code               9009493
_amcsd_database_code             AMCSD#0012109
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 0.02052 0.02052 0.02875 0.01026 0.00000 0.00000
NaC 0.02052 0.02052 0.02875 0.01026 0.00000 0.00000
MgA 0.01596 0.01545 0.02064 0.01064 0.00000 0.00000
Fe3+A 0.01596 0.01545 0.02064 0.01064 0.00000 0.00000
MgT2 0.00886 0.02115 0.01545 0.01064 0.00000 0.00000
Fe3+T2 0.00886 0.02115 0.01545 0.01064 0.00000 0.00000
SiT1 0.01203 0.01355 0.01583 0.00696 0.00038 0.00076
O1 0.02799 0.02685 0.01583 0.01393 0.00000 0.00000
O2 0.02128 0.02584 0.02457 0.01609 0.00000 0.00038
O3 0.01545 0.01697 0.01988 0.00810 -0.00114 -0.00216
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 0.93000 0.02330
NaC 0.00000 0.00000 0.25000 0.07000 0.02330
NaB 0.33333 0.66667 0.00000 0.12000 0.02533
MgA 0.33333 0.66667 0.25000 0.86000 0.01596
Fe3+A 0.33333 0.66667 0.25000 0.14000 0.01596
MgT2 0.50000 0.50000 0.25000 0.86000 0.01381
Fe3+T2 0.50000 0.50000 0.25000 0.14000 0.01381
SiT1 0.23828 0.35296 0.39076 1.00000 0.01355
O1 0.12970 0.39380 0.00000 1.00000 0.02343
O2 0.21940 0.27770 0.13340 1.00000 0.02204
O3 0.15490 0.49650 0.17246 1.00000 0.01748