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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/9/00/50/9005064.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_9005064
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: 293 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                 124.74
_cell_angle_gamma                90
_cell_length_a                   9.8688
_cell_length_b                   14.1295
_cell_length_c                   8.7092
_cell_formula_units_Z            2
_cell_volume                     997.946
_database_code_amcsd             0006409
_exptl_crystal_density_diffrn    2.422
_cod_original_cell_volume        997.947
_cod_original_formula_sum        'Ba (Si5.92 Al2.08) O23'
_cod_database_code               9005064
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 0.86200 0.25000 0.19460 1.00000 0.02305
SiT1 0.73630 0.02350 0.28480 0.65000 0.00950
AlT1 0.73630 0.02350 0.28480 0.35000 0.00950
SiT2 0.42110 0.14100 0.01480 0.84000 0.00887
AlT2 0.42110 0.14100 0.01480 0.16000 0.00887
SiT3 0.05780 0.00860 0.29010 0.70000 0.01064
AlT3 0.05780 0.00860 0.29010 0.30000 0.01064
SiT4 0.11870 0.13910 0.03410 0.77000 0.01165
AlT4 0.11870 0.13910 0.03410 0.23000 0.01165
O1 0.10020 0.09280 0.19270 1.00000 0.03546
O2 0.64850 0.57460 0.16740 1.00000 0.02115
O3 0.61270 0.11720 0.17840 1.00000 0.01773
O4 0.00600 0.90830 0.17380 1.00000 0.02394
O5 0.90500 0.05260 0.29650 1.00000 0.01862
O6 0.31110 0.36920 0.10010 1.00000 0.02584
O7 0.77850 0.48790 0.49630 1.00000 0.02140
O8 0.58450 0.75000 0.05240 1.00000 0.02419
O9 0.06400 0.25000 0.02300 1.00000 0.02723
O10 0.80410 0.75000 0.49240 1.00000 0.05699
O20 0.11580 0.75000 0.46450 1.00000 0.05117
O30 0.30100 0.86270 0.12710 1.00000 0.05940
O40 0.51200 0.25000 0.48600 1.00000 0.22037
O50 0.49600 0.56200 0.47400 1.00000 0.14312
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006409
