#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/73/1527300.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_1527300
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               463
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Al2.02 Ca1.25 Fe0.98 H O13 Pb0.5 Si3 Sr0.25'
_chemical_name_systematic
;
Ca (Pb.5 Sr.25 Ca.25) Al Al.86 Fe.14 Al.16 Fe.84 Si3 O13 H
;
_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_formula_units_Z            2
_cell_length_a                   8.958
_cell_length_b                   5.665
_cell_length_c                   10.304
_cell_volume                     476.194
_citation_journal_id_ASTM        AMMIAY
_cod_data_source_file            Dollase_AMMIAY_1971_1300.cif
_cod_data_source_block           H1Al2.02Ca1.25Fe0.98O13Pb0.5Si3Sr0.25
_cod_original_cell_volume        476.1945
_cod_original_formula_sum
'H1 Al2.02 Ca1.25 Fe0.98 O13 Pb0.5 Si3 Sr0.25'
_cod_database_code               1527300
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al2 Al+3 0 0 0.5 1 0.0
O5 O-2 0.038 0.75 0.146 1 0.0
Si1 Si+4 0.337 0.75 0.0399 1 0.0
Si2 Si+4 0.6872 0.25 0.2777 1 0.0
Fe1 Fe+3 0 0 0 0.14 0.0
O7 O-2 0.517 0.75 0.169 1 0.0
Al3 Al+3 0.2903 0.25 0.219 0.16 0.0
O4 O-2 0.052 0.25 0.129 1 0.0
Fe2 Fe+3 0.2903 0.25 0.219 0.84 0.0
Al1 Al+3 0 0 0 0.86 0.0
O10 O-2 0.074 0.25 0.422 1 0.0
Ca1 Ca+2 0.7639 0.75 0.1559 1 0.0
Sr1 Sr+2 0.5898 0.75 0.4124 0.25 0.0
O1 O-2 0.235 0.988 0.04 1 0.0
O2 O-2 0.29 0.979 0.342 1 0.0
O3 O-2 0.796 0.011 0.347 1 0.0
Ca2 Ca+2 0.5898 0.75 0.4124 0.25 0.0
O8 O-2 0.524 0.25 0.309 1 0.0
O9 O-2 0.642 0.25 0.11 1 0.0
Pb1 Pb+2 0.5898 0.75 0.4124 0.5 0.0
Si3 Si+4 0.1758 0.75 0.3119 1 0.0
O6 O-2 0.062 0.75 0.407 1 0.0
