#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005139.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_9005139
loop_
_publ_author_name
'Comodi, P.'
'Zanazzi, P. F.'
_publ_section_title
;
 Structural study of ellenbergerite. Part 1: Effects of high temperature
 Sample: I, T = 20 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_length_a                   12.2471
_cell_length_b                   12.2471
_cell_length_c                   4.9287
_cell_volume                     640.220
_database_code_amcsd             0006484
_diffrn_ambient_temperature      293.15
_exptl_crystal_density_diffrn    3.147
_cod_original_formula_sum        'Mg3.7 Al3 Ti.3 Si4 O19 H5'
_cod_database_code               9005139
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_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
MgM11 0.00640 0.00840 0.00760 0.00380 -0.00020 -0.00060
AlM12 0.00850 0.00570 0.00720 0.00410 -0.00030 0.00090
MgM2 0.00680 0.00680 0.03620 0.00340 0.00000 0.00000
TiM2 0.00680 0.00680 0.03620 0.00340 0.00000 0.00000
SiT1 0.00490 0.00490 0.00780 0.00240 0.00000 0.00000
SiT2 0.01140 0.00650 0.00630 0.00530 -0.00050 -0.00020
O1 0.00670 0.01110 0.00700 0.00420 -0.00170 -0.00120
O2 0.01280 0.01030 0.00730 0.00680 0.00270 0.00100
O3 0.01150 0.00700 0.00790 0.00510 -0.00260 -0.00100
O4 0.01150 0.01450 0.01550 0.00680 -0.00430 -0.00300
OH4 0.01150 0.01450 0.01550 0.00680 -0.00430 -0.00300
O5 0.00870 0.00930 0.01040 0.00490 0.00350 -0.00010
O6 0.00810 0.00930 0.01880 0.00610 -0.00200 0.00200
O7 0.03740 0.03740 0.00600 0.01870 0.00000 0.00000
H1 0.04000 0.00000 0.00000 0.00000 0.00000 0.00000
H2 0.00500 0.00000 0.00000 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
MgM11 0.42730 0.33850 0.00000 1.00000
AlM12 0.35030 0.42090 0.49570 1.00000
MgM2 0.00000 0.00000 0.20440 0.70000
TiM2 0.00000 0.00000 0.20440 0.30000
SiT1 0.66667 0.33333 0.78340 1.00000
SiT2 0.30710 0.14840 0.47890 1.00000
O1 0.27970 0.34330 0.17140 1.00000
O2 0.38540 0.17710 0.19110 1.00000
O3 0.35580 0.28340 0.63140 1.00000
O4 0.15310 0.07240 0.43370 0.66667
O-H4 0.15310 0.07240 0.43370 0.33333
O5 0.47420 0.52190 0.81100 1.00000
O6 0.38920 0.58070 0.38580 1.00000
O7 0.33333 0.66667 0.95120 1.00000
H1 0.44900 0.55400 0.93000 1.00000
H2 0.33333 0.66667 0.77900 1.00000