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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000596.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_9000596
loop_
_publ_author_name
'Yamanaka, T.'
'Sadanaga, R.'
'Takeuchi, Y.'
_publ_section_title
;
 Structural variation in the ferrobustamite solid solution
 Wo82Fs18
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1216
_journal_page_last               1224
_journal_volume                  62
_journal_year                    1977
_chemical_compound_source        'Ofuku mine, Yamaguchi Prefecture, Japan'
_chemical_formula_sum            'Ca0.822 Fe0.178 O3 Si'
_chemical_name_mineral           Ferrobustamite
_space_group_IT_number           2
_space_group_name_Hall           '-A 1'
_space_group_name_H-M_alt        'A -1'
_symmetry_space_group_name_Hall  '-A 1'
_symmetry_space_group_name_H-M   'A -1'
_cell_angle_alpha                89.733
_cell_angle_beta                 95.467
_cell_angle_gamma                103.483
_cell_length_a                   7.862
_cell_length_b                   7.253
_cell_length_c                   13.967
_cell_formula_units_Z            12
_cell_volume                     770.85
_exptl_crystal_density_diffrn    3.072
_cod_original_sg_symbol_Hall     '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_cod_original_formula_sum        '(Ca.822 Fe.178) Si O3'
_cod_database_code               9000596
_database_code_amcsd             0000607
loop_
_cod_entry_issue_id
_cod_entry_issue_origin
_cod_entry_issue_severity
_cod_entry_issue_description
_cod_entry_issue_author
_cod_entry_issue_date
1 original note
;The original AMCSD entry 0000607 as of 2021-12-26 had minutes
recorded as decimal parts of the degree. The COD entry as of revision
176465 has minutes conveted to decimal parts of the angular degree.
;
'Saulius Gra\<zulis' 2023-11-16
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
-x,-y,-z
-x,1/2-y,1/2-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 0.20060 0.41750 0.37750 0.97200 0.00528 M1 1
Fe1 0.20060 0.41750 0.37750 0.02800 0.00528 M1 2
Ca2 0.19880 0.93290 0.37570 0.98300 0.00679 M2 1
Fe2 0.19880 0.93290 0.37570 0.01700 0.00679 M2 2
Ca3 0.50000 0.25000 0.25000 0.03500 0.00640 M3 1
Fe3 0.50000 0.25000 0.25000 0.96500 0.00640 M3 2
Ca4 0.50000 0.75000 0.25000 0.98600 0.00679 M4 1
Fe4 0.50000 0.75000 0.25000 0.01400 0.00679 M4 2
Si1 0.18880 0.39600 0.63650 1.00000 0.00450 . .
Si2 0.19250 0.95700 0.63150 1.00000 0.00799 . .
Si3 0.39710 0.72630 0.52310 1.00000 0.00442 . .
O1 0.42920 0.23460 0.40260 1.00000 0.00917 . .
O2 0.40080 0.72370 0.40850 1.00000 0.00733 . .
O3 0.31770 0.48080 0.73150 1.00000 0.00870 . .
O4 0.31030 0.92800 0.72920 1.00000 0.01140 . .
O5 0.01500 0.62130 0.35560 1.00000 0.01102 . .
O6 0.01290 0.13390 0.37380 1.00000 0.01321 . .
O7 0.26370 0.51830 0.54340 1.00000 0.00978 . .
O8 0.27870 0.88380 0.54000 1.00000 0.01042 . .
O9 0.22380 0.18600 0.61880 1.00000 0.01402 . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
_cod_related_entry_description
1 AMCSD 0000607 .
2 Wikidata Q3743232 ferrobustamite
