#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017746.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_9017746
loop_
_publ_author_name
'Nagashima, M.'
'Mitani, K.'
'Akasaka, M.'
_publ_section_title
;
 Structural variation of babingtonite depending on cation
 distribution at the octahedral sites
 Note: Sample 1
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              287
_journal_page_last               301
_journal_volume                  108
_journal_year                    2014
_chemical_compound_source        'Yakuri mine, Japan'
_chemical_formula_sum            'Al0.01 Ca2 Fe1.6 H Mg0.07 Mn0.32 O15 Si5'
_chemical_name_mineral           Babingtonite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.594
_cell_angle_beta                 93.934
_cell_angle_gamma                104.312
_cell_length_a                   7.4753
_cell_length_b                   11.6397
_cell_length_c                   6.6897
_cell_formula_units_Z            2
_cell_volume                     562.074
_database_code_amcsd             0020452
_exptl_crystal_density_diffrn    3.371
_cod_data_source_file            inputs/fixed/downloads/18/18709.cif
_cod_data_source_block           18709
_cod_original_formula_sum        'Ca2 Fe1.6 Mn.32 Mg.07 Al.01 Si5 O15 H'
_cod_database_code               9017746
loop_
_space_group_symop_operation_xyz
x,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
Ca1 0.78231 0.94194 0.14194 1.00000 0.01032
Ca2 0.23759 0.52011 0.30410 1.00000 0.00899
Fe1 0.59365 0.64423 0.06141 0.61000 0.00691
Mn1 0.59365 0.64423 0.06141 0.32000 0.00691
Mg1 0.59365 0.64423 0.06141 0.07000 0.00691
Fe2 0.04631 0.23525 0.18470 0.99000 0.00584
Al2 0.04631 0.23525 0.18470 0.01000 0.00584
Si1 0.28755 0.05353 0.34139 1.00000 0.00674
Si2 0.46043 0.31361 0.42475 1.00000 0.00585
Si3 0.80633 0.44500 0.20944 1.00000 0.00560
Si4 0.98794 0.71353 0.31008 1.00000 0.00585
Si5 0.32706 0.83612 0.10656 1.00000 0.00650
O1 0.19781 0.98801 0.53511 1.00000 0.01238
O2 0.12975 0.08043 0.18433 1.00000 0.00897
O3 0.43353 0.17146 0.43653 1.00000 0.01002
O4 0.31625 0.33810 0.24619 1.00000 0.00782
O5 0.54990 0.62007 0.36568 1.00000 0.00934
O6 0.67740 0.37088 0.37287 1.00000 0.00831
O7 0.96941 0.38427 0.15836 1.00000 0.00888
O8 0.67882 0.47433 0.02560 1.00000 0.00846
O9 0.92593 0.56888 0.33803 1.00000 0.00832
O10 0.87261 0.75544 0.12476 1.00000 0.00820
O11 0.02121 0.22104 0.47851 1.00000 0.00970
O12 0.20462 0.73672 0.25029 1.00000 0.00880
O13 0.51031 0.79981 0.05584 1.00000 0.01043
O14 0.80598 0.14217 0.08201 1.00000 0.00933
O15 0.39358 0.96760 0.22633 1.00000 0.01072
H1 0.12800 0.90500 0.53900 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020452
