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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/50/9005066.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_9005066
loop_
_publ_author_name
'Stuckenschmidt, E.'
'Fuess, H.'
'Kvick, A.'
_publ_section_title
;
 Investigation of the structure of harmotome by X-ray (293 K, 100 K)
 and neutron diffraction (15 K)
 Sample: 15 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              861
_journal_page_last               874
_journal_paper_doi               10.1127/ejm/2/6/0861
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'Al2.22 Ba H11.16 O21.84 Si5.34'
_chemical_name_mineral           Harmotome
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.59
_cell_angle_gamma                90
_cell_length_a                   9.884
_cell_length_b                   14.100
_cell_length_c                   8.655
_cell_formula_units_Z            2
_cell_volume                     992.986
_database_code_amcsd             0006411
_exptl_crystal_density_diffrn    2.368
_cod_original_formula_sum        'Ba Si5.34 Al2.22 O21.84 H11.16'
_cod_database_code               9005066
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
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
Ba 0.82710 0.25000 0.19450 1.00000 0.00874
SiT1 0.73220 0.00520 0.29130 0.63000 0.00456
AlT1 0.73220 0.00520 0.29130 0.30000 0.00456
SiT2 0.41500 0.13870 0.04090 0.72000 0.00697
AlT2 0.41500 0.13870 0.04090 0.25000 0.00697
SiT3 0.04630 0.02810 0.28380 0.61000 0.00583
AlT3 0.04630 0.02810 0.28380 0.33000 0.00583
SiT4 0.08970 0.14140 0.01170 0.71000 0.00595
AlT4 0.08970 0.14140 0.01170 0.23000 0.00595
O1 0.05540 0.12320 0.17490 1.00000 0.01254
O2 0.67260 0.59550 0.17250 1.00000 0.01824
O3 0.58670 0.08540 0.19450 1.00000 0.02356
O4 0.02030 0.93000 0.16600 1.00000 0.01545
O5 0.89040 0.05260 0.29930 1.00000 0.01229
O6 0.28770 0.37040 0.10730 1.00000 0.01798
O7 0.78200 0.51950 0.50450 1.00000 0.01684
O8 0.53660 0.75000 0.96140 1.00000 0.01786
O9 0.02920 0.25000 0.93160 1.00000 0.01482
O10 0.84630 0.75000 0.45550 1.00000 0.02419
H1 0.20430 0.19690 0.62380 1.00000 0.03787
O20 0.19280 0.75000 0.49420 1.00000 0.03014
H2 0.27020 0.70650 0.50200 0.39000 0.07688
H22 0.11310 0.75000 0.36560 1.00000 0.06687
O30 0.33300 0.63730 0.12800 1.00000 0.03952
H3 0.45380 0.62420 0.15460 0.45000 0.05725
H33 0.37920 0.64020 0.24290 0.92000 0.13564
H333 0.27530 0.59250 0.14960 0.60000 0.15426
O40 0.41650 0.20350 0.49280 0.21000 0.05864
H40 0.42050 0.16650 0.38260 0.66000 0.15186
H400 0.31990 0.21900 0.48500 0.21000 0.05560
O41 0.53180 0.25000 0.49130 0.18000 0.04990
O50 0.46810 0.55140 0.46070 0.45000 0.10943
H50 0.40420 0.53480 0.48490 0.43000 0.10322
H500 0.41900 0.02760 0.50730 0.42000 0.12171
O51 0.40620 0.63500 0.46810 0.17000 0.04357
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006411
