#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001742.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_9001742
loop_
_publ_author_name
'Bonazzi, P.'
'Menchetti, S.'
'Reinecke, T.'
_publ_section_title
;
 Solid solution between piemontite and androsite-(La), a new mineral of the
 epidote group from Andros Island, Greece
 Sample: VA-1a
;
_journal_name_full               'American Mineralogist'
_journal_page_first              735
_journal_page_last               742
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum
;Al1.71 Ca0.96 Ce0.23 Cu0.13 Fe0.4 Gd0.01 H La0.11 Mg0.16 Mn0.93 Nd0.1 O13
 Pr0.03 Si3 Sm0.02 Sr0.19 Th0.02
;
_chemical_name_mineral           Piemontite
_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                 114.44
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.890
_cell_length_b                   5.690
_cell_length_c                   10.135
_cell_volume                     466.732
_database_code_amcsd             0001798
_exptl_crystal_density_diffrn    3.953
_cod_original_formula_sum
;Ca.96 Mn.93 Th.02 Sr.19 La.11 Ce.23 Pr.03 Nd.1 Sm.02 Gd.01 Si3 Fe.4 Al1.71
 Mg.16 Cu.13 H O13
;
_cod_database_code               9001742
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
_atom_site_U_iso_or_equiv
Ca1 0.75900 0.75000 0.15230 0.67000 0.01280
Mn1_1 0.75900 0.75000 0.15230 0.33000 0.01280
Th2 0.59420 0.75000 0.42560 0.02000 0.01230
Ca2 0.59420 0.75000 0.42560 0.29000 0.01230
Sr2 0.59420 0.75000 0.42560 0.19000 0.01230
La2 0.59420 0.75000 0.42560 0.11000 0.01230
Ce2 0.59420 0.75000 0.42560 0.23000 0.01230
Pr2 0.59420 0.75000 0.42560 0.03000 0.01230
Nd2 0.59420 0.75000 0.42560 0.10000 0.01230
Sm2 0.59420 0.75000 0.42560 0.02000 0.01230
Gd2 0.59420 0.75000 0.42560 0.01000 0.01230
Si1 0.34400 0.75000 0.03990 1.00000 0.00820
Si2 0.68930 0.25000 0.27870 1.00000 0.00810
Si3 0.18640 0.75000 0.32130 1.00000 0.00720
Mn1_2 0.00000 0.00000 0.00000 0.30000 0.00860
Fe1 0.00000 0.00000 0.00000 0.20000 0.00860
Al1 0.00000 0.00000 0.00000 0.34000 0.00860
Mg1 0.00000 0.00000 0.00000 0.16000 0.00860
Al2 0.00000 0.00000 0.50000 1.00000 0.00720
Mn3 0.30200 0.25000 0.21510 0.30000 0.01260
Fe3 0.30200 0.25000 0.21510 0.20000 0.01260
Cu3 0.30200 0.25000 0.21510 0.13000 0.01260
Al3 0.30200 0.25000 0.21510 0.37000 0.01260
H 0.06200 0.25000 0.34100 1.00000 0.05000
O1 0.24010 0.99210 0.03270 1.00000 0.01540
O2 0.30870 0.97630 0.35780 1.00000 0.01140
O3 0.79980 0.01350 0.33570 1.00000 0.01390
O4 0.05580 0.25000 0.13130 1.00000 0.00950
O5 0.04500 0.75000 0.15240 1.00000 0.01160
O6 0.07400 0.75000 0.41530 1.00000 0.01010
O7 0.51540 0.75000 0.17680 1.00000 0.01620
O8 0.54100 0.25000 0.32860 1.00000 0.02080
O9 0.61530 0.25000 0.10270 1.00000 0.02030
O10 0.08650 0.25000 0.43110 1.00000 0.00930
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:17+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Mn1'  converted to 'Mn1_1'
duplicated label 'Mn1' at index 14 converted to 'Mn1_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001798
