#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014008.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_9014008
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
'Al2.02 Ca1.13 Fe0.98 H Mn0.12 O13 Pb0.5 Si3 Sr0.25'
_chemical_name_mineral           Epidote-(Pb)
_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                 114.4
_cell_angle_gamma                90
_cell_length_a                   8.958
_cell_length_b                   5.665
_cell_length_c                   10.304
_cell_volume                     476.194
_exptl_crystal_density_diffrn    4.044
_[local]_cod_chemical_formula_sum_orig
'Ca1.13 Pb.5 Sr.25 Mn.12 Si3 Al2.02 Fe.98 O13 H'
_cod_related_entry               9000222
_cod_database_code               9014008
_amcsd_database_code             AMCSD#0000228
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_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
Ca 0.01753 0.00992 0.02186 0.00000 0.01668 0.00000
Pb 0.01247 0.02211 0.01472 0.00000 0.01047 0.00000
Sr 0.01247 0.02211 0.01472 0.00000 0.01047 0.00000
Ca 0.01247 0.02211 0.01472 0.00000 0.01047 0.00000
Mn 0.01247 0.02211 0.01472 0.00000 0.01047 0.00000
Fe3 0.00843 0.01382 0.01427 0.00000 0.00853 0.00000
Al3 0.00843 0.01382 0.01427 0.00000 0.00853 0.00000
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
Ca 0.76390 0.75000 0.15590 1.00000 0.01267
Pb 0.58980 0.75000 0.41240 0.50000 0.01393
Sr 0.58980 0.75000 0.41240 0.25000 0.01393
Ca 0.58980 0.75000 0.41240 0.13000 0.01393
Mn 0.58980 0.75000 0.41240 0.12000 0.01393
Si1 0.33700 0.75000 0.03990 1.00000 0.01140
Si2 0.68720 0.25000 0.27770 1.00000 0.01393
Si3 0.17580 0.75000 0.31190 1.00000 0.01267
Al1 0.00000 0.00000 0.00000 0.86000 0.01140
Fe1 0.00000 0.00000 0.00000 0.14000 0.01140
Al2 0.00000 0.00000 0.50000 1.00000 0.00887
Fe3 0.29030 0.25000 0.21900 0.84000 0.00760
Al3 0.29030 0.25000 0.21900 0.16000 0.00760
O1 0.23500 0.98800 0.04000 1.00000 0.01393
O2 0.29000 0.97900 0.34200 1.00000 0.01393
O3 0.79600 0.01100 0.34700 1.00000 0.02026
O4 0.05200 0.25000 0.12900 1.00000 0.00633
O5 0.03800 0.75000 0.14600 1.00000 0.01393
O6 0.06200 0.75000 0.40700 1.00000 0.01140
O7 0.51700 0.75000 0.16900 1.00000 0.02153
O8 0.52400 0.25000 0.30900 1.00000 0.02280
O9 0.64200 0.25000 0.11000 1.00000 0.01900
O-H10 0.07400 0.25000 0.42200 1.00000 0.01900