#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000220.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_9000220
loop_
_publ_author_name
'Dollase W A'
_publ_section_title
;
 Refinement of the crystal structures of epidote, allanite and hancockite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              447
_journal_page_last               464
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Al2.17 Ca2 Fe0.81 H0.05 O13 Si3'
_[local]_cod_chemical_formula_sum_orig 'Ca2 Si3 Al2.17 Fe.81 O13 H.05'
_chemical_name_mineral           Epidote
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.4
_cell_angle_gamma                90
_cell_length_a                   8.914
_cell_length_b                   5.640
_cell_length_c                   10.162
_cell_volume                     461.509
loop_
_symmetry_equiv_pos_as_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
_atom_site_U_iso_or_equiv
Ca1 0.75620 0.75000 0.15100 1.00000 0.00963
Ca2 0.60420 0.75000 0.42410 1.00000 0.01165
Si1 0.33960 0.75000 0.04730 1.00000 0.00519
Si2 0.68510 0.25000 0.27440 1.00000 0.00608
Si3 0.18440 0.75000 0.31890 1.00000 0.00532
Al1 0.00000 0.00000 0.00000 0.93000 0.00646
Fe1 0.00000 0.00000 0.00000 0.05000 0.00646
Al2 0.00000 0.00000 0.50000 1.00000 0.00545
Fe3 0.29460 0.25000 0.22450 0.76000 0.00532
Al3 0.29460 0.25000 0.22450 0.24000 0.00532
O1 0.23390 0.99230 0.04100 1.00000 0.00887
O2 0.30400 0.98090 0.35540 1.00000 0.00798
O3 0.79570 0.01520 0.33820 1.00000 0.01001
O4 0.05280 0.25000 0.12940 1.00000 0.00760
O5 0.04170 0.75000 0.14710 1.00000 0.00760
O6 0.06830 0.75000 0.40780 1.00000 0.00633
O7 0.51640 0.75000 0.18250 1.00000 0.00760
O8 0.52810 0.25000 0.30990 1.00000 0.01140
O9 0.62650 0.25000 0.09900 1.00000 0.01267
O-H10 0.08380 0.25000 0.42980 1.00000 0.00887
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.01215 0.00886 0.00982 0.00000 0.00674 0.00000
Ca2 0.01183 0.01660 0.00598 0.00000 0.00187 0.00000
Fe3 0.00526 0.00483 0.00512 0.00000 0.00150 0.00000
Al3 0.00526 0.00483 0.00512 0.00000 0.00150 0.00000