#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017796.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_9017796
loop_
_publ_author_name
'Chukanov, N. V.'
'Aksenov, S. M.'
'Rastsvetaeva, R. K.'
'Belakovskiy, D. I.'
'Gottlicher, J.'
'Britvin, S. N.'
'Mockel, S.'
_publ_section_title
;
 Christofschaferite-(Ce), (Ce,La,Ca)4Mn2+(Ti,Fe3+)3(Fe3+,Fe2+,Ti)(Si2O7)2O8,
 a new chevkinite-group mineral from the Eifel area, Germany
;
_journal_name_full               'New Data on Minerals. Moscow'
_journal_page_first              31
_journal_page_last               40
_journal_volume                  47
_journal_year                    2012
_chemical_compound_source        'near Eifel, Germany'
_chemical_formula_sum
'Al0.02 Ca0.568 Ce1.7 Fe1.2 La1.48 Mg0.015 Mn0.76 Nb0.09 Nd0.168 O22 Pr0.04 Si4 Ti2.935'
_chemical_name_mineral           Christofschaferite-(Ce)
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.580
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3722
_cell_length_b                   5.7434
_cell_length_c                   11.0862
_cell_volume                     836.966
_database_code_amcsd             0020048
_exptl_crystal_density_diffrn    4.838
_cod_data_source_file            inputs/fixed/downloads/19/19150.cif
_cod_data_source_block           19150
_cod_original_formula_sum
'Ce1.7 La1.48 Nd.168 Pr.04 Ca.568 Mn.76 Fe1.2 Ti2.935 Nb.09 Mg.015 Al.02 Si4 O22'
_cod_database_code               9017796
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
CeA1 0.39299 -0.25000 0.26638 0.42500 0.00593
LaA1 0.39299 -0.25000 0.26638 0.37000 0.00593
NdA1 0.39299 -0.25000 0.26638 0.04200 0.00593
PrA1 0.39299 -0.25000 0.26638 0.01000 0.00593
CaA1 0.39299 -0.25000 0.26638 0.14200 0.00593
CeA2 0.81886 -0.25000 0.73890 0.42500 0.00448
LaA2 0.81886 -0.25000 0.73890 0.37000 0.00448
NdA2 0.81886 -0.25000 0.73890 0.04200 0.00448
PrA2 0.81886 -0.25000 0.73890 0.01000 0.00448
CaA2 0.81886 -0.25000 0.73890 0.14200 0.00448
CeA3 0.10733 -0.25000 0.73407 0.42500 0.01930
LaA3 0.10733 -0.25000 0.73407 0.37000 0.01930
NdA3 0.10733 -0.25000 0.73407 0.04200 0.01930
PrA3 0.10733 -0.25000 0.73407 0.01000 0.01930
CaA3 0.10733 -0.25000 0.73407 0.14200 0.01930
CeA4 0.68134 -0.25000 0.26116 0.42500 0.03640
LaA4 0.68134 -0.25000 0.26116 0.37000 0.03640
NdA4 0.68134 -0.25000 0.26116 0.04200 0.03640
PrA4 0.68134 -0.25000 0.26116 0.01000 0.03640
CaA4 0.68134 -0.25000 0.26116 0.14200 0.03640
Mn2+M1 0.24991 -0.25000 0.49998 0.76000 0.00750
Fe2+M1 0.24991 -0.25000 0.49998 0.26000 0.00750
TiM2 0.00000 0.00000 0.00000 0.89500 0.00720
Fe2+M2 0.00000 0.00000 0.00000 0.07000 0.00720
NbM2 0.00000 0.00000 0.00000 0.03000 0.00720
MgM2 0.00000 0.00000 0.00000 0.00500 0.00720
TiM2* 0.50000 0.00000 0.00000 0.89500 0.01020
Fe2+M2* 0.50000 0.00000 0.00000 0.07000 0.01020
NbM2* 0.50000 0.00000 0.00000 0.03000 0.01020
MgM2* 0.50000 0.00000 0.00000 0.00500 0.01020
TiM3 0.24994 -0.25000 0.00033 0.89500 0.00940
Fe2+M3 0.24994 -0.25000 0.00033 0.07000 0.00940
NbM3 0.24994 -0.25000 0.00033 0.03000 0.00940
MgM3 0.24994 -0.25000 0.00033 0.00500 0.00940
Fe3+M4 0.74998 -0.25000 0.00015 0.48000 0.01020
Fe2+M4 0.74998 -0.25000 0.00015 0.25000 0.01020
TiM4 0.74998 -0.25000 0.00015 0.25000 0.01020
AlM4 0.74998 -0.25000 0.00015 0.02000 0.01020
Si1 0.05040 -0.25000 0.26720 1.00000 0.00460
Si2 0.44940 -0.25000 0.73260 1.00000 0.00580
Si3 0.89490 -0.25000 0.45370 1.00000 0.00550
Si4 0.60500 -0.25000 0.54650 1.00000 0.00590
O1 0.89680 -0.25000 0.97700 1.00000 0.00730
O2 0.77250 -0.00350 0.12550 1.00000 0.01330
O3 0.51290 -0.25000 0.62310 1.00000 0.02620
O4 0.93680 -0.25000 0.59740 1.00000 0.00620
O5 0.60520 -0.25000 0.02330 1.00000 0.01600
O6 0.67570 -0.02500 0.59520 1.00000 0.01360
O7 0.98480 -0.25000 0.37490 1.00000 0.01370
O8 0.52110 0.01260 0.18520 1.00000 0.01890
O9 0.40230 -0.25000 0.01000 1.00000 0.00660
O10 0.02000 -0.01520 0.18500 1.00000 0.01190
O11 0.72730 -0.00470 0.87410 1.00000 0.01040
O12 0.56320 -0.25000 0.40230 1.00000 0.01520
O13 0.33270 -0.25000 0.67780 1.00000 0.00460
O14 0.09890 -0.25000 -0.00990 1.00000 0.00930
O15 0.16890 -0.25000 0.32050 1.00000 0.00960
O16 0.17390 0.02610 0.59600 1.00000 0.02840
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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:58+03:00
;Changed the following '_atom_site_aniso_label' values:
'TiM2'' -> 'TiM2*'
'Fe2+M2'' -> 'Fe2+M2*'
'NbM2'' -> 'NbM2*'
'MgM2'' -> 'MgM2*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020048
