#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014126.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_9014126
loop_
_publ_author_name
'Tagai, T.'
'Joswig, W.'
'Fuess, H.'
_publ_section_title
;
 Neutron diffraction study of babingtonite at 80 K
 Note: T = 80 K
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              8
_journal_page_last               18
_journal_paper_doi               10.2465/minerj.15.8
_journal_volume                  15
_journal_year                    1990
_chemical_compound_source        'Yakuki mine, Japan'
_chemical_formula_sum            'Al0.07 Ca2 Fe1.72 H Mg0.04 Mn0.17 O15 Si5'
_chemical_name_mineral           Babingtonite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.18
_cell_angle_beta                 93.90
_cell_angle_gamma                112.27
_cell_length_a                   7.497
_cell_length_b                   12.225
_cell_length_c                   6.710
_cell_formula_units_Z            2
_cell_volume                     567.231
_database_code_amcsd             0018508
_exptl_crystal_density_diffrn    3.336
_cod_original_formula_sum        'Ca2 Fe1.72 Mn.17 Mg.04 Al.07 Si5 H O15'
_cod_database_code               9014126
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
Ca(l) 0.16040 0.94230 0.85770 1.00000
Ca(2) 0.28240 0.52010 0.69560 1.00000
Fe(l) 0.05020 0.64400 0.93920 0.79000
Mn(l) 0.05020 0.64400 0.93920 0.17000
Mg(l) 0.05020 0.64400 0.93920 0.04000
Fe(2) 0.18870 0.23530 0.81580 0.93000
Al(2) 0.18870 0.23530 0.81580 0.07000
Si(1) 0.76510 0.05320 0.65900 1.00000
Si(2) 0.85280 0.31330 0.57540 1.00000
Si(3) 0.63890 0.45510 0.79040 1.00000
Si(4) 0.72600 0.71340 0.69020 1.00000
Si(5) 0.50850 0.83560 0.89400 1.00000
H 0.21230 0.09560 0.52290 1.00000
O(1) 0.78910 0.98740 0.46640 1.00000
O(2) 0.95070 0.08030 0.81550 1.00000
O(3) 0.73750 0.17110 0.56380 1.00000
O(4) 0.02160 0.33820 0.75350 1.00000
O(5) 0.07030 0.62030 0.63390 1.00000
O(6) 0.69310 0.37070 0.62730 1.00000
O(7) 0.41520 0.38440 0.84190 1.00000
O(8) 0.79680 0.47530 0.97360 1.00000
O(9) 0.64300 0.56860 0.66210 1.00000
O(10) 0.88280 0.75530 0.87510 1.00000
O(11) 0.19960 0.22080 0.52190 1.00000
O(12) 0.53270 0.73690 0.74920 1.00000
O(13) 0.28860 0.79890 0.94350 1.00000
O(14) 0.33650 0.14240 0.91830 1.00000
O(15) 0.57360 0.96750 0.77410 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018508
