#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005140.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_9005140
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 = 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                   12.2573
_cell_length_b                   12.2573
_cell_length_c                   4.9316
_cell_volume                     641.665
_diffrn_ambient_temperature      293.15
_exptl_crystal_density_diffrn    3.140
_[local]_cod_chemical_formula_sum_orig 'Mg3.7 Al3 Ti.3 Si4 O19 H5'
_cod_database_code               9005140
loop_
_symmetry_equiv_pos_as_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 0.00550 0.00670 0.00780 0.00260 0.00120 -0.00040
AlM12 0.00700 0.00460 0.00560 0.00320 0.00110 0.00050
MgM2 0.01710 0.00000 0.00000 0.00000 0.00000 0.00000
TiM2 0.01710 0.00000 0.00000 0.00000 0.00000 0.00000
SiT1 0.00510 0.00510 0.00920 0.00250 0.00000 0.00000
SiT2 0.00970 0.00460 0.00660 0.00430 -0.00120 -0.00120
O1 0.00610 0.00000 0.00000 0.00000 0.00000 0.00000
O2 0.00770 0.00000 0.00000 0.00000 0.00000 0.00000
O3 0.00650 0.00000 0.00000 0.00000 0.00000 0.00000
O4 0.01090 0.00000 0.00000 0.00000 0.00000 0.00000
OH4 0.01090 0.00000 0.00000 0.00000 0.00000 0.00000
OH5 0.00640 0.00000 0.00000 0.00000 0.00000 0.00000
O6 0.00990 0.00000 0.00000 0.00000 0.00000 0.00000
OH7 0.02150 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 0.42740 0.33870 0.00000 1.00000
AlM12 0.35020 0.42070 0.49560 1.00000
MgM2 0.00000 0.00000 0.19940 0.70000
TiM2 0.00000 0.00000 0.19940 0.30000
SiT1 0.66667 0.33333 0.78120 1.00000
SiT2 0.30670 0.14820 0.47930 1.00000
O1 0.27980 0.34310 0.17130 1.00000
O2 0.38510 0.17670 0.19400 1.00000
O3 0.35480 0.28260 0.63130 1.00000
O4 0.15380 0.07340 0.43300 0.66667
O-H4 0.15380 0.07340 0.43300 0.33333
O-H5 0.47380 0.52260 0.81630 1.00000
O6 0.39000 0.58140 0.38780 1.00000
O-H7 0.33333 0.66667 0.94650 1.00000