#------------------------------------------------------------------------------
#$Date: 2023-05-18 17:39:31 +0300 (Thu, 18 May 2023) $
#$Revision: 283868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010750.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_9010750
loop_
_publ_author_name
'Cenki-Tok B'
'Ragu, A.'
'Armbruster, T.'
'Chopin, C.'
'Medenbach, O.'
_publ_section_title
;
 New Mn- and rare-earth-rich epidote-group minerals in metacherts:
 manganiandrosite-(Ce) and vanadoandrosite-(Ce)
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              569
_journal_page_last               582
_journal_paper_doi               10.1127/0935-1221/2006/0018-0569
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source
'Vielle Aure mining district, central Pyrenees, France'
_chemical_formula_sum
;Al1.16 Ca0.59 Ce0.39 Fe0.33 H La0.15 Mg0.03 Mn0.98 Nd0.1 O13 Si3 Sm0.02
 Sr0.11 Ti0.01 V1.11
;
_chemical_name_mineral           Vanadoandrosite-(Ce)
_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                 113.088
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.856
_cell_length_b                   5.729
_cell_length_c                   10.038
_cell_volume                     468.496
_database_code_amcsd             0007164
_exptl_crystal_density_diffrn    4.117
_cod_original_formula_sum
;Mn.98 Ca.59 Ce.39 La.15 Nd.1 Sm.02 Sr.11 V1.11 Al1.16 Mg.03 Ti.01 Fe.33 Si3
 O13 H
;
_cod_database_code               9010750
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn2+A1 0.76340 0.75000 0.15410 0.62000 0.01760 Mn 0
CaA1 0.76340 0.75000 0.15410 0.38000 0.01760 Ca 0
CeA2 0.59260 0.75000 0.42860 0.39000 0.01406 Ce 0
LaA2 0.59260 0.75000 0.42860 0.15000 0.01406 La 0
NdA2 0.59260 0.75000 0.42860 0.10000 0.01406 Nd 0
SmA2 0.59260 0.75000 0.42860 0.02000 0.01406 Sm 0
CaA2 0.59260 0.75000 0.42860 0.21000 0.01406 Ca 0
SrA2 0.59260 0.75000 0.42860 0.11000 0.01406 Sr 0
V3+M1 0.00000 0.00000 0.00000 0.80000 0.01456 V 0
AlM1 0.00000 0.00000 0.00000 0.16000 0.01456 Al 0
MgM1 0.00000 0.00000 0.00000 0.03000 0.01456 Mg 0
TiM1 0.00000 0.00000 0.00000 0.01000 0.01456 Ti 0
AlM2 0.00000 0.00000 0.50000 1.00000 0.01102 Al 0
Mn2+M3 0.31790 0.25000 0.20500 0.36000 0.01545 Mn 0
V3+M3 0.31790 0.25000 0.20500 0.31000 0.01545 V 0
Fe2+M3 0.31790 0.25000 0.20500 0.23000 0.01545 Fe 0
Fe3+M3 0.31790 0.25000 0.20500 0.10000 0.01545 Fe 0
Si1 0.34670 0.75000 0.03190 1.00000 0.01203 Si 0
Si2 0.69510 0.25000 0.28420 1.00000 0.01077 Si 0
Si3 0.19070 0.75000 0.32160 1.00000 0.01254 Si 0
O1 0.24300 0.99000 0.02110 1.00000 0.01646 O 0
O2 0.31400 0.97200 0.35740 1.00000 0.01773 O 0
O3 0.80560 0.01100 0.33150 1.00000 0.01393 O 0
O4 0.05800 0.25000 0.13700 1.00000 0.01646 O 0
O5 0.05000 0.75000 0.15700 1.00000 0.01393 O 0
O6 0.08100 0.75000 0.42100 1.00000 0.01520 O 0
O7 0.51500 0.75000 0.17300 1.00000 0.01646 O 0
O8 0.56000 0.25000 0.35400 1.00000 0.01773 O 0
O9 0.39800 0.75000 -0.10700 1.00000 0.01773 O 0
O-H10 0.09200 0.25000 0.43300 1.00000 0.01393 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:41:21+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007164
