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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014101.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_9014101
loop_
_publ_author_name
'Nagashima, M.'
'Akasada, M.'
_publ_section_title
;
 X-ray Rietveld and 57Fe Mossbauer studies of epidote and piemontite on the join
 Ca2Al2FeSi3O12(OH) - Ca2Al2MnSi3O12(OH) formed by hydrothermal synthesis
 Sample: q=0.5, run 22
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1237
_journal_page_last               1246
_journal_paper_doi               10.2138/am.2010.3418
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2.08 Ca2 Fe0.39 H Mn0.53 O13 Si3'
_chemical_name_mineral           Epidote
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.435
_cell_angle_gamma                90
_cell_length_a                   8.8817
_cell_length_b                   5.6543
_cell_length_c                   10.1630
_cell_volume                     460.914
_database_code_amcsd             0016951
_exptl_crystal_density_diffrn    3.462
_cod_original_formula_sum        'Ca2 Al2.08 Fe.39 Mn.53 Si3 O13 H'
_cod_database_code               9014101
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 0.75710 0.75000 0.15080 1.00000
Ca2 0.59880 0.75000 0.41970 1.00000
AlM1 0.00000 0.00000 0.00000 0.81000
FeM1 0.00000 0.00000 0.00000 0.06000
MnM1 0.00000 0.00000 0.00000 0.13000
AlM2 0.00000 0.00000 0.50000 1.00000
AlM3 0.29410 0.25000 0.22630 0.27000
FeM3 0.29410 0.25000 0.22630 0.33000
MnM3 0.29410 0.25000 0.22630 0.40000
Si1 0.34310 0.75000 0.04750 1.00000
Si2 0.68310 0.25000 0.27340 1.00000
Si3 0.18810 0.75000 0.32670 1.00000
O1 0.23760 0.98400 0.03630 1.00000
O2 0.30200 0.98200 0.35500 1.00000
O3 0.80500 0.01700 0.34790 1.00000
O4 0.06200 0.25000 0.13500 1.00000
O5 0.04900 0.75000 0.15300 1.00000
O6 0.06300 0.75000 0.41500 1.00000
O7 0.52300 0.75000 0.17200 1.00000
O8 0.51800 0.25000 0.30700 1.00000
O9 0.61500 0.25000 0.10200 1.00000
O-H10 0.08300 0.25000 0.42500 1.00000