#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011455.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_9011455
loop_
_publ_author_name
'Engel, N.'
'Yvon, K.'
_publ_section_title
;
 The crystal structure of partheite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              165
_journal_page_last               175
_journal_volume                  169
_journal_year                    1984
_chemical_compound_source        'Taurus mountains, Southwest Turkey'
_chemical_formula_sum            'Al4 Ca2 H10 O21 Si4'
_chemical_name_mineral           Partheite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.55
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5550
_cell_length_b                   8.761
_cell_length_c                   9.304
_cell_volume                     1756.356
_database_code_amcsd             0010873
_exptl_crystal_density_diffrn    2.423
_cod_original_formula_sum        'Ca2 Al4 Si4 O21 H10'
_cod_database_code               9011455
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.35586 0.19910 0.04440 Ca 0
Al1 0.11610 0.08440 0.60060 Al 0
Al2 0.19990 0.31620 0.28580 Al 0
Si1 0.06729 0.18320 0.28960 Si 0
Si2 0.23983 0.00770 0.46210 Si 0
O1 0.06950 0.01810 0.21620 O 0
O2 0.07250 0.17190 0.46260 O 0
O3 0.12220 0.28830 0.22950 O 0
O4 0.17220 0.03630 0.02500 O 0
O5 0.20810 0.46690 0.40960 O 0
O6 0.23450 0.15500 0.36050 O 0
O7 0.23400 0.35990 0.12210 O 0
O8 0.00000 0.26320 0.25000 O 0
O-H 0.35230 0.26730 0.29180 O 1
Wat1 0.07120 0.50500 0.01590 O 2
Wat2 0.45410 0.30700 0.08000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:53:12+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
;
2024-08-02T12:21:41+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010873
