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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009501.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_9009501
loop_
_publ_author_name
'Rozhdestvenskaya, I. V.'
'Nikishova, L. V.'
'Lazebnik, K. A.'
_publ_section_title
;
 The crystal structure of frankamenite
 Locality: South Yukutia, Russia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              897
_journal_page_last               905
_journal_volume                  60
_journal_year                    1996
_chemical_formula_sum            'Ca4.86 F2 H4 K2.87 Na3.14 O32.78 Si12'
_chemical_name_mineral           Frankamenite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.02
_cell_angle_gamma                110.20
_cell_length_a                   10.094
_cell_length_b                   12.691
_cell_length_c                   7.240
_cell_volume                     804.337
_exptl_crystal_density_diffrn    2.648
_[local]_cod_chemical_formula_sum_orig 'K2.87 Na3.14 Ca4.86 Si12 O32.78 F2 H4'
_cod_original_cell_volume        804.336
_cod_database_code               9009501
loop_
_symmetry_equiv_pos_as_xyz
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
K1 0.00000 0.49910 0.47800 0.87000 0.04306
K2 0.31670 0.49840 0.15860 1.00000 0.02254
K3 0.68470 0.50180 0.84100 1.00000 0.02242
NaM1 0.00000 0.00000 0.00000 1.00000 0.01393
CaM2 0.00980 -0.00250 0.50780 1.00000 0.00861
NaM3 0.50810 0.00620 0.25360 0.52000 0.01140
CaM3 0.50810 0.00620 0.25360 0.48000 0.01140
NaM4 0.32950 0.15880 -0.08310 0.46000 0.01115
CaM4 0.32950 0.15880 -0.08310 0.54000 0.01115
NaM5 0.67000 0.84110 0.58700 0.30000 0.01064
CaM5 0.67000 0.84110 0.58700 0.70000 0.01064
NaM6 0.49060 -0.00690 0.74600 0.31000 0.01191
CaM6 0.49060 -0.00690 0.74600 0.69000 0.01191
NaM7 0.32950 0.15850 0.41280 0.27000 0.01229
CaM7 0.32950 0.15850 0.41280 0.73000 0.01229
NaM8 0.67040 0.84130 0.08480 0.28000 0.00925
CaM8 0.67040 0.84130 0.08480 0.72000 0.00925
Si1 0.03670 0.24680 0.80140 1.00000 0.00747
Si2 0.28880 0.75210 0.93060 1.00000 0.00823
Si3 0.27570 0.36780 0.63720 1.00000 0.00773
Si4 0.40780 0.63120 0.70310 1.00000 0.00836
Si5 0.03710 0.24610 0.23480 1.00000 0.01001
Si6 0.28900 0.75160 0.35780 1.00000 0.01001
Si7 0.96250 0.75330 0.19770 1.00000 0.00899
Si8 0.71100 0.24830 0.06900 1.00000 0.00760
Si9 0.72480 0.63220 0.36330 1.00000 0.00849
Si10 0.59190 0.36910 0.29620 1.00000 0.00887
Si11 0.96320 0.75350 0.76490 1.00000 0.00773
Si12 0.71160 0.24810 0.64200 1.00000 0.00912
O1 0.06600 0.13310 0.78000 1.00000 0.01520
O2 0.16500 0.35520 0.76600 1.00000 0.01646
O3 0.42000 0.28550 0.20800 1.00000 0.01900
O4 0.39200 0.49920 0.69700 1.00000 0.01520
O5 0.31000 0.64250 0.83600 1.00000 0.01520
O6 0.13000 0.75820 0.78200 1.00000 0.01646
O7 0.56600 0.13330 0.02500 1.00000 0.01773
O8 0.63500 0.71700 0.31600 1.00000 0.01773
O9 0.05300 0.28290 0.02800 1.00000 0.01393
O10 0.26400 0.70900 0.13200 1.00000 0.01520
O11 0.06500 0.13220 0.28400 1.00000 0.01267
O12 0.16400 0.35550 0.40100 1.00000 0.01646
O13 0.31000 0.64340 0.47700 1.00000 0.01900
O14 0.13000 0.75760 0.34900 1.00000 0.02026
O15 0.56800 0.13330 0.54000 1.00000 0.01773
O16 -0.06600 0.86680 0.21800 1.00000 0.01520
O17 0.83200 0.64470 0.23200 1.00000 0.01140
O18 0.58200 0.71270 0.79200 1.00000 0.01646
O19 0.60600 0.50090 0.30600 1.00000 0.01267
O20 0.68800 0.35610 0.16100 1.00000 0.01520
O21 0.87200 0.24500 0.22000 1.00000 0.02153
O22 0.43000 0.86580 0.96900 1.00000 0.01393
O23 0.36700 0.28530 0.68400 1.00000 0.01520
O24 -0.05400 0.71720 0.97500 1.00000 0.01267
O25 0.73700 0.29000 0.87000 1.00000 0.01393
O26 -0.06600 0.86630 0.71200 1.00000 0.01140
O27 0.83500 0.64480 0.59700 1.00000 0.01393
O28 0.69000 0.35600 0.52400 1.00000 0.01393
O29 0.87100 0.24250 0.65200 1.00000 0.01646
O30 0.43100 0.86660 0.46100 1.00000 0.01520
O-H1 0.26200 0.03100 0.63000 1.00000 0.00760
O-H2 0.73800 0.96790 0.37000 1.00000 0.01900
F1 0.27500 0.03810 0.13900 1.00000 0.02660
F2 0.72200 0.96570 0.85900 1.00000 0.02280
Wat 0.00400 0.49800 -0.03900 0.78000 0.05066