#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000222.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_9000222
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           Hancockite
_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
_database_code_amcsd             0000228
_exptl_crystal_density_diffrn    4.044
_cod_original_formula_sum
'Ca1.13 Pb.5 Sr.25 Mn.12 Si3 Al2.02 Fe.98 O13 H'
_cod_database_code               9000222
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.76390 0.75000 0.15590 1.00000 0.01267 Ca 0
Pb 0.58980 0.75000 0.41240 0.50000 0.01393 Pb 0
Sr 0.58980 0.75000 0.41240 0.25000 0.01393 Sr 0
Ca2 0.58980 0.75000 0.41240 0.13000 0.01393 Ca 0
Mn 0.58980 0.75000 0.41240 0.12000 0.01393 Mn 0
Si1 0.33700 0.75000 0.03990 1.00000 0.01140 Si 0
Si2 0.68720 0.25000 0.27770 1.00000 0.01393 Si 0
Si3 0.17580 0.75000 0.31190 1.00000 0.01267 Si 0
Al1 0.00000 0.00000 0.00000 0.86000 0.01140 Al 0
Fe1 0.00000 0.00000 0.00000 0.14000 0.01140 Fe 0
Al2 0.00000 0.00000 0.50000 1.00000 0.00887 Al 0
Fe3 0.29030 0.25000 0.21900 0.84000 0.00760 Fe 0
Al3 0.29030 0.25000 0.21900 0.16000 0.00760 Al 0
O1 0.23500 0.98800 0.04000 1.00000 0.01393 O 0
O2 0.29000 0.97900 0.34200 1.00000 0.01393 O 0
O3 0.79600 0.01100 0.34700 1.00000 0.02026 O 0
O4 0.05200 0.25000 0.12900 1.00000 0.00633 O 0
O5 0.03800 0.75000 0.14600 1.00000 0.01393 O 0
O6 0.06200 0.75000 0.40700 1.00000 0.01140 O 0
O7 0.51700 0.75000 0.16900 1.00000 0.02153 O 0
O8 0.52400 0.25000 0.30900 1.00000 0.02280 O 0
O9 0.64200 0.25000 0.11000 1.00000 0.01900 O 0
O-H10 0.07400 0.25000 0.42200 1.00000 0.01900 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:46:01+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:02+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Ca'  converted to 'Ca1'
duplicated label 'Ca' at index 3 converted to 'Ca2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000228
