#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000299.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_9000299
loop_
_publ_author_name
'Gabe, E. J.'
'Portheine, J. C.'
'Whitlow, S. H.'
_publ_section_title
;A reinvestigation of the epidote structure: Confirmation of the iron location
 sample HEP
;
_journal_name_full               'American Mineralogist'
_journal_page_first              218
_journal_page_last               223
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Al2.16 Ca2 Fe0.84 H 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                 115.383
_cell_angle_gamma                90
_cell_length_a                   8.8877
_cell_length_b                   5.6275
_cell_length_c                   10.1517
_cell_formula_units_Z            2
_cell_volume                     458.726
_database_code_amcsd             0000308
_exptl_crystal_density_diffrn    3.465
_cod_original_formula_sum        'Si3 Ca2 Al2.16 Fe.84 H O13'
_cod_database_code               9000299
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
Si1 0.33959 0.75000 0.04766 1.00000
Si2 0.68429 0.25000 0.27454 1.00000
Si3 0.18393 0.75000 0.31837 1.00000
Ca1 0.75715 0.75000 0.15156 1.00000
Ca2 0.60486 0.75000 0.42399 1.00000
Al1 0.00000 0.00000 0.00000 1.00000
Al2 0.00000 0.00000 0.50000 1.00000
Fe3 0.29386 0.25000 0.22419 0.84000
Al3 0.29386 0.25000 0.22419 0.16000
H 0.04300 0.25000 0.32500 1.00000
O1 0.23425 0.99441 0.04150 1.00000
O2 0.30396 0.98255 0.35529 1.00000
O3 0.79503 0.01341 0.33935 1.00000
O4 0.05292 0.25000 0.12948 1.00000
O5 0.04158 0.75000 0.14534 1.00000
O6 0.06715 0.75000 0.40688 1.00000
O7 0.51486 0.75000 0.18053 1.00000
O8 0.52547 0.25000 0.30809 1.00000
O9 0.62769 0.25000 0.09895 1.00000
O10 0.08228 0.25000 0.42852 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000308
