#------------------------------------------------------------------------------
#$Date: 2016-12-23 13:51:10 +0200 (Fri, 23 Dec 2016) $
#$Revision: 189364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/48/1544858.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544858
loop_
_publ_author_name
'Akasaka, M.'
'Kimura, T.'
'Nagashima, M.'
_publ_section_title
;
 X-ray Rietveld and 7Fe Mossbauer study of babingtonite from Kouragahana,
 Shimane Peninsula, Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              121
_journal_page_last               130
_journal_volume                  108
_journal_year                    2013
_chemical_formula_sum
'Al0.06 Ca2.01 Fe1.69 H Mg0.11 Mn0.09 Na0.01 O15 Si5.01 Ti0.01'
_chemical_name_common
(Na0.01Ca2.01)(Mg0.11Mn0.09Fe2+0.76Fe3+0.93Ti0.01Al0.06)Si5.01O14(OH)
_chemical_name_mineral           'natural babingtonite'
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.533(4)
_cell_angle_beta                 93.886(3)
_cell_angle_gamma                104.203(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4667(3)
_cell_length_b                   11.6253(6)
_cell_length_c                   6.6820(2)
_cell_volume                     560.43(4)
_cod_data_source_file            babingtonite.cif
_cod_data_source_block           babingtonite
_cod_original_formula_sum
'Na0.01 Ca2.01 Mg0.11 Mn0.09 Fe1.69 Ti0.01 Al0.06 Si5.01 O15 H1'
_cod_database_code               1544858
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ca1 1.0 0.7780(10) 0.9420(10) 0.1450(10) Biso 0.900000 Ca
Ca2 1.0 0.2380(10) 0.5230(10) 0.2990(10) Biso 0.700000 Ca
FeMg 0.9080 0.5940(10) 0.6453(8) 0.0600(10) Biso 0.600000 Fe
FeMg 0.0920 0.5940(10) 0.6453(8) 0.0600(10) Biso 0.600000 Mg
FeAl 0.9140 0.0449(9) 0.2349(7) 0.1840(10) Biso 0.600000 Fe
FeAl 0.0860 0.0449(9) 0.2349(7) 0.1840(10) Biso 0.600000 Al
Si1 1.0 0.286(2) 0.0510(10) 0.338(2) Biso 0.500000 Si
Si2 1.0 0.465(2) 0.3120(10) 0.422(2) Biso 0.500000 Si
Si3 1.0 0.802(2) 0.4460(10) 0.212(2) Biso 0.500000 Si
Si4 1.0 0.988(2) 0.7170(10) 0.313(2) Biso 0.500000 Si
Si5 1.0 0.328(2) 0.8390(10) 0.108(2) Biso 0.500000 Si
O1 1.0 0.191(3) 0.983(2) 0.539(3) Biso 0.500000 O
O2 1.0 0.137(3) 0.079(2) 0.185(3) Biso 0.500000 O
O3 1.0 0.432(3) 0.1778(4) 0.433(3) Biso 0.500000 O
O4 1.0 0.312(3) 0.339(3) 0.244(4) Biso 0.500000 O
O5 1.0 0.548(3) 0.621(3) 0.362(3) Biso 0.500000 O
O6 1.0 0.675(3) 0.372(3) 0.378(3) Biso 0.500000 O
O7 1.0 0.973(3) 0.385(3) 0.162(3) Biso 0.500000 O
O8 1.0 0.681(3) 0.473(3) 0.025(4) Biso 0.500000 O
O9 1.0 0.919(3) 0.572(3) 0.329(3) Biso 0.500000 O
O10 1.0 0.869(3) 0.753(2) 0.128(3) Biso 0.500000 O
O11 1.0 0.018(3) 0.219(3) 0.481(3) Biso 0.500000 O
O12 1.0 0.194(3) 0.740(3) 0.259(4) Biso 0.500000 O
O13 1.0 0.517(3) 0.797(3) 0.052(4) Biso 0.500000 O
O14 1.0 0.809(3) 0.141(3) 0.097(3) Biso 0.500000 O
O14 1.0 0.396(3) 0.963(2) 0.225(3) Biso 0.500000 O
