#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017747.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_9017747
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 2
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              287
_journal_page_last               301
_journal_volume                  108
_journal_year                    2014
_chemical_compound_source        'Gronsjoberget, Sweden'
_chemical_formula_sum            'Al0.02 Ca2 Fe1.49 H Mg0.21 Mn0.28 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                91.591
_cell_angle_beta                 93.861
_cell_angle_gamma                104.337
_cell_length_a                   7.4771
_cell_length_b                   11.6376
_cell_length_c                   6.6841
_cell_formula_units_Z            2
_cell_volume                     561.633
_database_code_amcsd             0020453
_exptl_crystal_density_diffrn    3.346
_cod_data_source_file            inputs/fixed/downloads/18/18710.cif
_cod_data_source_block           18710
_cod_original_formula_sum        'Ca2 Fe1.49 Mn.28 Mg.21 Al.02 Si5 O15 H'
_cod_database_code               9017747
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 0.78139 0.94173 0.14252 1.00000 0.01223
Ca2 0.23739 0.52013 0.30423 1.00000 0.01055
Fe1 0.59324 0.64394 0.06123 0.51000 0.00887
Mn1 0.59324 0.64394 0.06123 0.28000 0.00887
Mg1 0.59324 0.64394 0.06123 0.21000 0.00887
Fe2 0.04685 0.23527 0.18471 0.98000 0.00759
Al2 0.04685 0.23527 0.18471 0.02000 0.00759
Si1 0.28766 0.05327 0.34087 1.00000 0.00836
Si2 0.46016 0.31342 0.42508 1.00000 0.00745
Si3 0.80601 0.44471 0.20939 1.00000 0.00719
Si4 0.98727 0.71332 0.30980 1.00000 0.00744
Si5 0.32670 0.83590 0.10591 1.00000 0.00810
O1 0.19786 0.98722 0.53380 1.00000 0.01388
O2 0.12966 0.08027 0.18394 1.00000 0.01011
O3 0.43293 0.17126 0.43713 1.00000 0.01179
O4 0.31721 0.33842 0.24608 1.00000 0.00958
O5 0.55003 0.62033 0.36489 1.00000 0.01098
O6 0.67778 0.37053 0.37300 1.00000 0.01003
O7 0.96948 0.38428 0.15818 1.00000 0.01014
O8 0.67791 0.47388 0.02575 1.00000 0.00995
O9 0.92559 0.56860 0.33753 1.00000 0.00995
O10 0.87110 0.75465 0.12479 1.00000 0.01001
O11 0.02160 0.22109 0.47889 1.00000 0.01121
O12 0.20398 0.73699 0.25034 1.00000 0.01025
O13 0.50982 0.79904 0.05441 1.00000 0.01186
O14 0.80643 0.14202 0.08211 1.00000 0.01120
O15 0.39398 0.96755 0.22534 1.00000 0.01245
H1 0.12500 0.90510 0.50900 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020453
