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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/9/00/50/9005065.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_9005065
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: 100 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            'Al2.08 Ba O23 Si5.92'
_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                 124.78
_cell_angle_gamma                90
_cell_length_a                   9.841
_cell_length_b                   14.085
_cell_length_c                   8.680
_cell_formula_units_Z            2
_cell_volume                     988.196
_database_code_amcsd             0006410
_exptl_crystal_density_diffrn    2.446
_cod_original_formula_sum        'Ba (Si5.92 Al2.08) O23'
_cod_database_code               9005065
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 0.86610 0.25000 0.19580 1.00000 0.01241
SiT1 0.73700 0.02640 0.28440 0.65000 0.00646
AlT1 0.73700 0.02640 0.28440 0.35000 0.00646
SiT2 0.42210 0.14160 0.01230 0.84000 0.00545
AlT2 0.42210 0.14160 0.01230 0.16000 0.00545
SiT3 0.05960 0.00600 0.29170 0.70000 0.00785
AlT3 0.05960 0.00600 0.29170 0.30000 0.00785
SiT4 0.12470 0.13870 0.03830 0.77000 0.00735
AlT4 0.12470 0.13870 0.03830 0.23000 0.00735
O1 0.10580 0.08580 0.19220 1.00000 0.03331
O2 0.64600 0.57170 0.16490 1.00000 0.01355
O3 0.61590 0.12230 0.17530 1.00000 0.01039
O4 0.00150 0.90540 0.17510 1.00000 0.01748
O5 0.90910 0.05320 0.30050 1.00000 0.01191
O6 0.31830 0.36890 0.10380 1.00000 0.01798
O7 0.77640 0.48300 0.49520 1.00000 0.01507
O8 0.59560 0.75000 0.06600 1.00000 0.01381
O9 0.07280 0.25000 0.03280 1.00000 0.02267
O10 0.80330 0.75000 0.49710 1.00000 0.03521
O20 0.10850 0.75000 0.45920 1.00000 0.02951
O30 0.29710 0.86330 0.12750 1.00000 0.04724
O40 0.50270 0.25000 0.48550 1.00000 0.17098
O50 0.49260 0.56500 0.46610 1.00000 0.08232
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006410
