#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005142.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_9005142
loop_
_publ_author_name
'Comodi, P.'
'Zanazzi, P. F.'
_publ_section_title
;
 Structural study of ellenbergerite. Part 1: Effects of high temperature
 Sample: II, T = 668 deg C
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              819
_journal_page_last               829
_journal_volume                  5
_journal_year                    1993
_chemical_formula_sum            'Al3 H5 Mg3.7 O19 Si4 Ti0.3'
_chemical_name_mineral           Ellenbergerite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.3184
_cell_length_b                   12.3184
_cell_length_c                   4.9674
_cell_volume                     652.782
_database_code_amcsd             0006487
_diffrn_ambient_temperature      941.15
_exptl_crystal_density_diffrn    3.086
_cod_original_formula_sum        'Mg3.7 Al3 Ti.3 Si4 O19 H5'
_cod_database_code               9005142
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-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_type_symbol
_atom_site_attached_hydrogens
MgM11 0.42700 0.33940 0.00000 1.00000 Mg 0
AlM12 0.34740 0.41980 0.49710 1.00000 Al 0
MgM2 0.00000 0.00000 0.20440 0.70000 Mg 0
TiM2 0.00000 0.00000 0.20440 0.30000 Ti 0
SiT1 0.66667 0.33333 0.78670 1.00000 Si 0
SiT2 0.30650 0.14910 0.48100 1.00000 Si 0
O1 0.27870 0.34390 0.17260 1.00000 O 0
O2 0.38290 0.17750 0.19630 1.00000 O 0
O3 0.35350 0.28270 0.63320 1.00000 O 0
O4 0.15400 0.07440 0.43610 0.66667 O 0
O-H4 0.15400 0.07440 0.43610 0.33333 O 1
O-H5 0.47360 0.52230 0.81860 1.00000 O 1
O6 0.38870 0.58110 0.39260 1.00000 O 0
O-H7 0.33333 0.66667 0.95410 1.00000 O 1
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
;
2023-05-18T11:39:04+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
;
2024-08-02T12:20:52+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH4' -> 'O-H4'
'OH5' -> 'O-H5'
'OH7' -> 'O-H7'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006487
