#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009546.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_9009546
loop_
_publ_author_name
'Chernitsova, N. M.'
'Pudovkina, Z. V.'
'Voronkov, A. A.'
'Ilyukhin, V. V.'
'Pyatenko, Y. A.'
_publ_section_title
;
 Imandrite Na12Ca3Fe2[Si6O18]2 - a representative of
 a new branch in the lovozerite structural family
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              618
_journal_page_last               621
_journal_volume                  252
_journal_year                    1980
_chemical_formula_sum            'Ca1.5 Fe Na6 O18 Si6'
_chemical_name_mineral           Imandrite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2n 2'
_symmetry_space_group_name_H-M   'P m n n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.331
_cell_length_b                   10.546
_cell_length_c                   7.426
_cell_volume                     809.068
_exptl_crystal_density_diffrn    2.916
_[local]_cod_chemical_formula_sum_orig 'Na6 Ca1.5 Fe Si6 O18'
_cod_database_code               9009546
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,y,z
x,-y,-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
Na1 0.00000 0.00000 0.50000 1.00000 0.00241
Na2 0.24070 0.23340 0.02070 1.00000 0.02039
Na3 0.50000 0.00000 0.00000 1.00000 0.05028
Ca 0.50000 0.25490 0.75630 0.75000 0.01216
Fe 0.00000 0.00000 0.00000 1.00000 0.01254
Si1 0.27230 0.99200 0.71520 1.00000 0.00874
Si2 0.50000 0.21840 0.25640 1.00000 0.00975
O1 0.00000 0.19900 0.93500 1.00000 0.02584
O2 0.12800 0.37600 0.75500 1.00000 0.03014
O3 0.50000 0.29000 0.07300 1.00000 0.01900
O4 0.36400 0.44400 0.69700 1.00000 0.02128
O5 0.32900 0.12100 0.78700 1.00000 0.02457
O6 0.24000 0.00000 0.50000 1.00000 0.03660