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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012398.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_9012398
loop_
_publ_author_name
'Mikenda, W.'
'Pertlik, F.'
'Povondra, P.'
'Ulrych, J.'
_publ_section_title
;
 On zeophyllite from Radejc\'in, Ceske stredohori Mts.: X-ray and IR-investigations
 Locality: Alter Berg, Radzein
 Note: z-coordinate of Si2 was changed from 0.70304 to 0.07304 to match reported bond lengths
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              199
_journal_page_last               209
_journal_volume                  61
_journal_year                    1997
_chemical_formula_sum            'Ca13 F10 H12 O34 Si10'
_chemical_name_mineral           Zeophyllite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.377
_cell_length_b                   9.377
_cell_length_c                   36.57
_cell_volume                     2784.732
_[local]_cod_data_source_file    12332.cif
_[local]_cod_data_source_block   global
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'Ca13 Si10 O34 F10 H12'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.00000 0.00000 0.00000 ?
Ca2 0.14739 0.43212 0.01306 ?
Ca3 0.35721 0.46172 0.09488 ?
Si1 0.00000 0.00000 0.11682 ?
Si2 0.30188 0.08902 0.07304 ?
Si3 0.66667 0.33333 0.06523 ?
O1 0.00000 0.00000 0.16056 ?
O2 0.18420 0.12900 0.09947 ?
O3 0.48070 0.25880 0.08129 ?
O4 0.07490 0.38110 0.08284 ?
O5 0.66667 0.33333 0.02143 ?
O6 0.25210 0.08020 0.03057 ?
F1 0.38870 0.43880 0.03029 ?
F2 0.33333 0.66667 0.05388 ?
F3 0.33333 0.66667 0.12686 ?
O-h2 0.46300 0.44660 0.15352 ?
H1 0.37600 0.36300 0.16650 0.01500
H2 0.57600 0.46900 0.16040 0.01500
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
Ca1 0.01470 0.01470 0.01590 0.00000 0.00000 0.00730
Ca2 0.01040 0.01050 0.01550 0.00030 0.00010 0.00270
Ca3 0.01290 0.01480 0.01790 -0.00020 -0.00030 0.00360
Si1 0.01680 0.01680 0.01410 0.00000 0.00000 0.00840
Si2 0.00960 0.00990 0.01370 -0.00010 0.00010 0.00280
Si3 0.01330 0.01330 0.01200 0.00000 0.00000 0.00670
O1 0.03320 0.03320 0.02170 0.00000 0.00000 0.01660
O2 0.01350 0.01320 0.02070 -0.00030 0.00230 0.00380
O3 0.01020 0.01320 0.01600 -0.00060 0.00020 0.00270
O4 0.01260 0.01060 0.02390 -0.00050 -0.00090 0.00230
O5 0.01900 0.01900 0.01240 0.00000 0.00000 0.00950
O6 0.01370 0.00120 0.01450 0.00310 -0.00090 -0.00050
F1 0.01560 0.01410 0.01730 -0.00080 -0.00040 0.00440
F2 0.02030 0.02030 0.01910 0.00000 0.00000 0.01020
F3 0.03560 0.03560 0.02810 0.00000 0.00000 0.01780
Oh2 0.04820 0.05770 0.02890 0.00080 -0.00350 0.01910
_cod_database_code 9012398