#------------------------------------------------------------------------------
#$Date: 2023-05-18 17:39:31 +0300 (Thu, 18 May 2023) $
#$Revision: 283868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010749.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_9010749
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
'Praborna manganese mine, Saint-Marcel, Aosta valley, Alps, Italy'
_chemical_formula_sum
;Al Ca0.42 Ce0.46 Fe0.23 H La0.23 Mg0.04 Mn2.23 Nd0.12 O13 Si3 Sm0.01 Sr0.07
 Ti0.1
;
_chemical_name_mineral           Manganiandrosite-(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                 113.425
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.901
_cell_length_b                   5.738
_cell_length_c                   10.068
_cell_volume                     471.832
_database_code_amcsd             0007163
_exptl_crystal_density_diffrn    4.220
_cod_original_formula_sum
'Mn2.23 Ca.42 Ce.46 La.23 Nd.12 Sm.01 Sr.07 Fe.23 Ti.1 Mg.04 Al Si3 O13 H'
_cod_database_code               9010749
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 0.75940 0.75000 0.15310 0.60000 0.01444 Mn 0
CaA1 0.75940 0.75000 0.15310 0.40000 0.01444 Ca 0
CeA2 0.59200 0.75000 0.42820 0.46000 0.01330 Ce 0
LaA2 0.59200 0.75000 0.42820 0.23000 0.01330 La 0
NdA2 0.59200 0.75000 0.42820 0.12000 0.01330 Nd 0
SmA2 0.59200 0.75000 0.42820 0.01000 0.01330 Sm 0
SrA2 0.59200 0.75000 0.42820 0.07000 0.01330 Sr 0
CaA2 0.59200 0.75000 0.42820 0.02000 0.01330 Ca 0
Mn3+M1 0.00000 0.00000 0.00000 0.63000 0.01305 Mn 0
Fe3+M1 0.00000 0.00000 0.00000 0.23000 0.01305 Fe 0
TiM1 0.00000 0.00000 0.00000 0.10000 0.01305 Ti 0
MgM1 0.00000 0.00000 0.00000 0.04000 0.01305 Mg 0
AlM2 0.00000 0.00000 0.50000 1.00000 0.01013 Al 0
Mn2+M3 0.31670 0.25000 0.20660 0.96000 0.01343 Mn 0
Mn3+M3 0.31670 0.25000 0.20660 0.04000 0.01343 Mn 0
Si1 0.34900 0.75000 0.03250 1.00000 0.00925 Si 0
Si2 0.69320 0.25000 0.28280 1.00000 0.01064 Si 0
Si3 0.19290 0.75000 0.32480 1.00000 0.00722 Si 0
O1 0.24560 0.98900 0.02120 1.00000 0.01267 O 0
O2 0.31620 0.97200 0.35960 1.00000 0.00887 O 0
O3 0.80600 0.01200 0.33220 1.00000 0.01267 O 0
O4 0.05700 0.25000 0.13200 1.00000 0.01393 O 0
O5 0.05000 0.75000 0.15880 1.00000 0.01267 O 0
O6 0.07900 0.75000 0.42100 1.00000 0.00507 O 0
O7 0.51600 0.75000 0.17600 1.00000 0.01393 O 0
O8 0.55900 0.25000 0.34700 1.00000 0.01520 O 0
O9 0.40000 0.75000 -0.10600 1.00000 0.01520 O 0
O-H10 0.09100 0.25000 0.42800 1.00000 0.00633 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 0007163
