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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013995.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_9013995
loop_
_publ_author_name
'Rastsvetaeva, R. K.'
'Bolotina, N. B.'
'Zadov, A. E.'
'Chukanov, N. V.'
_publ_section_title
;
 Crystal structure of fukalite dimorph Ca4[Si2O6](CO3)(OH)2 from the
 Gumeshevsk Deposit the Urals
 Locality: Gumeshevsk Deposit the Urals
;
_journal_name_full               'Doklady Earth Sciences'
_journal_page_first              1347
_journal_page_last               1351
_journal_volume                  405A
_journal_year                    2005
_chemical_formula_structural     Ca4Si2O6(CO3)(OH,F)2
_chemical_formula_sum            'C H2 Ca4 O10.99 Si1.98'
_chemical_name_mineral           'Fukalite dimorph'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.786
_cell_length_b                   10.916
_cell_length_c                   23.379
_cell_volume                     966.207
_exptl_crystal_density_diffrn    2.790
_[local]_cod_chemical_formula_sum_orig 'Ca4 Si1.98 C O10.99 H2'
_cod_database_code               9013995
_amcsd_database_code             AMCSD#0013824
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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
Ca1 0.25190 0.37420 0.45620 1.00000 0.00697
Ca2 0.25660 0.05530 0.69070 1.00000 0.00937
Ca3 0.24930 0.30820 0.19320 1.00000 0.01001
Ca4 0.24710 0.12410 0.95450 1.00000 0.00735
Si1 0.32750 0.37340 0.72160 0.49000 0.00646
Si2 0.17870 0.37820 0.58750 0.52000 0.00152
Si3 0.15330 0.37560 0.71370 0.49000 0.00684
Si4 0.33840 0.37120 0.58390 0.48000 0.01646
C 0.28100 0.12310 0.08130 1.00000 0.00367
O1 0.26200 0.25500 0.55150 1.00000 0.00760
O2 0.25200 0.50840 0.04620 1.00000 0.00760
O3 0.24800 0.22840 0.05230 1.00000 0.01013
O4 0.23500 0.02420 0.05060 1.00000 0.01140
O5 0.21100 0.12810 0.13510 1.00000 0.01013
O6 0.18800 0.49930 0.24270 1.00000 0.01900
O7 0.23700 0.24610 0.74130 1.00000 0.04053
O8 0.35900 0.37680 0.64830 1.00000 0.01393
O9 0.23800 0.12500 0.25820 0.53000 0.01140
O10 0.26300 0.12300 0.39800 0.46000 0.01140
O-h1 0.25900 0.12560 0.85650 1.00000 0.01140
O-h2 0.24200 0.37820 0.35710 1.00000 0.01013
Hl 0.25500 0.05800 0.84900 1.00000 0.03800
H2 0.24300 0.31400 0.34200 1.00000 0.03800