#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017751.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_9017751
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 7
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              287
_journal_page_last               301
_journal_volume                  108
_journal_year                    2014
_chemical_compound_source        'Kouraghana, Japan'
_chemical_formula_sum            'Al0.06 Ca2 Fe1.73 H Mg0.11 Mn0.1 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                91.530
_cell_angle_beta                 93.880
_cell_angle_gamma                104.222
_cell_length_a                   7.4672
_cell_length_b                   11.6235
_cell_length_c                   6.6805
_cell_formula_units_Z            2
_cell_volume                     560.211
_database_code_amcsd             0020457
_exptl_crystal_density_diffrn    3.367
_cod_data_source_file            inputs/fixed/downloads/18/18714.cif
_cod_data_source_block           18714
_cod_original_formula_sum        'Ca2 Fe1.73 Mn.1 Mg.11 Al.06 Si5 O15 H'
_cod_database_code               9017751
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 0.78048 0.94171 0.14310 1.00000 0.01376
Ca2 0.23744 0.52035 0.30380 1.00000 0.01132
Fe1 0.59359 0.64352 0.06055 0.79000 0.00960
Mn1 0.59359 0.64352 0.06055 0.10000 0.00960
Mg1 0.59359 0.64352 0.06055 0.11000 0.00960
Fe2 0.04755 0.23542 0.18360 0.94000 0.00882
Al2 0.04755 0.23542 0.18360 0.06000 0.00882
Si1 0.28789 0.05294 0.34039 1.00000 0.00941
Si2 0.46033 0.31335 0.42499 1.00000 0.00824
Si3 0.80619 0.44493 0.20954 1.00000 0.00792
Si4 0.98641 0.71334 0.31058 1.00000 0.00830
Si5 0.32631 0.83530 0.10569 1.00000 0.00914
O1 0.19781 0.98673 0.53348 1.00000 0.01530
O2 0.13022 0.08049 0.18373 1.00000 0.01204
O3 0.43343 0.17093 0.43701 1.00000 0.01280
O4 0.31716 0.33842 0.24604 1.00000 0.01035
O5 0.54992 0.62043 0.36513 1.00000 0.01178
O6 0.67780 0.36976 0.37332 1.00000 0.01080
O7 0.96915 0.38435 0.15692 1.00000 0.01104
O8 0.67774 0.47531 0.02678 1.00000 0.01069
O9 0.92553 0.56845 0.33895 1.00000 0.01061
O10 0.87076 0.75481 0.12466 1.00000 0.01095
O11 0.02276 0.22100 0.47787 1.00000 0.01217
O12 0.20384 0.73717 0.25104 1.00000 0.01144
O13 0.50900 0.79760 0.05520 1.00000 0.01320
O14 0.80610 0.14246 0.08276 1.00000 0.01250
O15 0.39486 0.96729 0.22397 1.00000 0.01390
H1 0.12200 0.90480 0.52900 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020457
