#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017752.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_9017752
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 6
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              287
_journal_page_last               301
_journal_volume                  108
_journal_year                    2014
_chemical_compound_source        'Iron Cap mine, Graham County, Arizona, USA'
_chemical_formula_sum            'Al0.03 Ca2 Fe1.2 H Mg0.03 Mn0.74 O15 Si5'
_chemical_name_mineral           Manganbabingtonite
_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                91.602
_cell_angle_beta                 93.989
_cell_angle_gamma                104.574
_cell_length_a                   7.4967
_cell_length_b                   11.6632
_cell_length_c                   6.7014
_cell_formula_units_Z            2
_cell_volume                     565.086
_database_code_amcsd             0020458
_exptl_crystal_density_diffrn    3.355
_cod_data_source_file            inputs/fixed/downloads/18/18715.cif
_cod_data_source_block           18715
_cod_original_formula_sum        'Ca2 Fe1.2 Mn.74 Mg.03 Al.03 Si5 O15 H'
_cod_database_code               9017752
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 0.78527 0.94188 0.14065 1.00000 0.01425
Ca2 0.23699 0.51981 0.30439 1.00000 0.01319
Fe1 0.59341 0.64493 0.06234 0.23000 0.01079
Mn1 0.59341 0.64493 0.06234 0.74000 0.01079
Mg1 0.59341 0.64493 0.06234 0.03000 0.01079
Fe2 0.04515 0.23514 0.18576 0.97000 0.00927
Al2 0.04515 0.23514 0.18576 0.03000 0.00927
Si1 0.28630 0.05405 0.34250 1.00000 0.01130
Si2 0.46026 0.31431 0.42419 1.00000 0.01001
Si3 0.80683 0.44495 0.20928 1.00000 0.00951
Si4 0.98996 0.71407 0.30967 1.00000 0.01015
Si5 0.32797 0.83740 0.10741 1.00000 0.01090
O1 0.19680 0.98930 0.53650 1.00000 0.01700
O2 0.12850 0.08020 0.18560 1.00000 0.01290
O3 0.43310 0.17216 0.43560 1.00000 0.01430
O4 0.31630 0.33850 0.24630 1.00000 0.01220
O5 0.54960 0.61950 0.36680 1.00000 0.01370
O6 0.67720 0.37120 0.37240 1.00000 0.01190
O7 0.96960 0.38420 0.15990 1.00000 0.01350
O8 0.67960 0.47290 0.02480 1.00000 0.01280
O9 0.92660 0.56918 0.33670 1.00000 0.01230
O10 0.87440 0.75640 0.12550 1.00000 0.01340
O11 0.01850 0.22100 0.47900 1.00000 0.01490
O12 0.20540 0.73710 0.24930 1.00000 0.01290
O13 0.51150 0.80260 0.05750 1.00000 0.01530
O14 0.80470 0.14120 0.08160 1.00000 0.01410
O15 0.39170 0.96820 0.22910 1.00000 0.01580
H1 0.11900 0.90780 0.52400 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020458
