#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/23/9012398.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 Radejcin, 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_paper_doi               10.1007/BF01172484
_journal_volume                  61
_journal_year                    1997
_chemical_compound_source        'Alter Berg, Radzein'
_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_formula_units_Z            3
_cell_length_a                   9.377
_cell_length_b                   9.377
_cell_length_c                   36.57
_cell_volume                     2784.732
_database_code_amcsd             0014639
_exptl_crystal_density_diffrn    2.769
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca13 Si10 O34 F10 H12'
_cod_database_code               9012398
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.00000 0.00000 0.00000 ? Ca 0
Ca2 0.14739 0.43212 0.01306 ? Ca 0
Ca3 0.35721 0.46172 0.09488 ? Ca 0
Si1 0.00000 0.00000 0.11682 ? Si 0
Si2 0.30188 0.08902 0.07304 ? Si 0
Si3 0.66667 0.33333 0.06523 ? Si 0
O1 0.00000 0.00000 0.16056 ? O 0
O2 0.18420 0.12900 0.09947 ? O 0
O3 0.48070 0.25880 0.08129 ? O 0
O4 0.07490 0.38110 0.08284 ? O 0
O5 0.66667 0.33333 0.02143 ? O 0
O6 0.25210 0.08020 0.03057 ? O 0
F1 0.38870 0.43880 0.03029 ? F 0
F2 0.33333 0.66667 0.05388 ? F 0
F3 0.33333 0.66667 0.12686 ? F 0
O-h2 0.46300 0.44660 0.15352 ? O 0
H1 0.37600 0.36300 0.16650 0.01500 H 0
H2 0.57600 0.46900 0.16040 0.01500 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:44:34+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:47+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh2' -> 'O-h2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014639
