#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001947.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_9001947
loop_
_publ_author_name
'Effenberger, H.'
'Giester, G.'
'Krause, W.'
'Bernhardt, H. J.'
_publ_section_title
;
 Tschortnerite, a copper-bearing zeolite from the Bellberg volcano, Eifel,
 Germany
;
_journal_name_full               'American Mineralogist'
_journal_page_first              607
_journal_page_last               617
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum
'Al48 Ba1.2 Ca22.48 Cl0.224 Cu12 H524 K2.88 O305.862 Si48 Sr4.32'
_chemical_name_mineral           Tschortnerite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.62
_cell_length_b                   31.62
_cell_length_c                   31.62
_cell_volume                     31614.448
_database_code_amcsd             0002008
_exptl_crystal_density_diffrn    2.183
_cod_original_cell_volume        31614.451
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum
'Ca22.48 Sr4.32 K2.88 Ba1.2 Cu12 (Si48 Al48) O305.862 Cl.224 H524'
_cod_database_code               9001947
loop_
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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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.09965 0.09965 0.09965 1.00000 ? Ca 0
Ca2 0.20984 0.20984 0.20984 1.00000 ? Ca 0
CaM 0.17945 0.27909 0.00000 0.27000 ? Ca 0
SrM 0.17945 0.27909 0.00000 0.18000 ? Sr 0
KM 0.17945 0.27909 0.00000 0.12000 ? K 0
BaM 0.17945 0.27909 0.00000 0.05000 ? Ba 0
Cu 0.07339 0.07339 0.00000 1.00000 ? Cu 0
Si1 0.10993 0.18083 0.24967 0.50000 ? Si 0
Al1 0.10993 0.18083 0.24967 0.50000 ? Al 0
Si2 0.05044 0.12239 0.19243 0.50000 ? Si 0
Al2 0.05044 0.12239 0.19243 0.50000 ? Al 0
Ot1 0.06740 0.15559 0.23003 1.00000 ? O 0
Ot2 0.21169 0.21169 0.13239 1.00000 ? O 0
Ot3 0.21022 0.21022 0.40798 1.00000 ? O 0
Ot4 0.14640 0.14640 0.26611 1.00000 ? O 0
Ot5 0.14402 0.14402 0.05687 1.00000 ? O 0
Ot6 0.07720 0.07720 0.19159 1.00000 ? O 0
Ot7 0.11259 0.20286 0.00000 1.00000 ? O 0
O-H1 0.04506 0.04506 0.10539 1.00000 ? O 1
O-H2 0.28335 0.28335 0.28335 1.00000 ? O 1
ClX 0.00000 0.00000 0.00000 0.22400 0.01100 Cl 0
Wat1 0.04100 0.00000 0.00000 0.18100 0.06800 O 2
Wat2 0.02620 0.02620 0.02620 0.24300 0.05000 O 2
WatD6 0.14670 0.14670 0.14670 1.00000 0.12300 O 2
Wat8 0.01590 0.18420 0.00000 0.30500 0.11100 O 2
WatD8 0.20870 0.23390 0.00000 0.50000 0.04700 O 2
WatT1 0.00850 0.13160 0.30480 0.22000 0.13200 O 2
WatT2 0.35990 0.35990 0.35990 1.00000 0.07200 O 2
WatT3 0.03360 0.03360 0.26420 0.19500 0.10000 O 2
WatT4 0.07140 0.08880 0.31050 0.18900 0.10000 O 2
WatT5 0.05140 0.12040 0.32980 0.40000 0.21300 O 2
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
;
2023-05-23T09:16:28+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
;
2024-08-02T12:20:07+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002008
