#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005563.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_9005563
loop_
_publ_author_name
'Yang, Z.'
'Fleck, M.'
'Smith, M.'
'Tao, K.'
'Song, R.'
'Zhang, P.'
_publ_section_title
;
 The crystal structure of natural Fe-rich chevkinite-(Ce)
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              969
_journal_page_last               975
_journal_paper_doi               10.1127/0935-1221/2002/0014-0969
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum
'Ca0.14 Ce3.686 Fe1.74 H1.28 Mg0.24 Nb0.14 O22 Si4 Ti2.74'
_chemical_name_mineral           Chevkinite-(Ce)
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.60
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.456
_cell_length_b                   5.728
_cell_length_c                   11.083
_cell_volume                     839.656
_database_code_amcsd             0006951
_exptl_crystal_density_diffrn    4.884
_cod_original_formula_sum
'Ce3.686 Ca.14 Fe1.74 Mg.24 Ti2.74 Nb.14 Si4 O22 H1.28'
_cod_database_code               9005563
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
CeA1 0.35619 0.00000 0.23436 0.93400 0.01760 Ce 0
CaA1 0.35619 0.00000 0.23436 0.02000 0.01760 Ca 0
CeA2 0.06965 0.00000 0.23967 0.90900 0.02120 Ce 0
CaA2 0.06965 0.00000 0.23967 0.05000 0.02120 Ca 0
FeB 0.50000 0.00000 0.00000 0.55000 0.01880 Fe 0
MgB 0.50000 0.00000 0.00000 0.24000 0.01880 Mg 0
TiB 0.50000 0.00000 0.00000 0.18000 0.01880 Ti 0
FeC1 0.25000 0.25000 0.50000 0.39000 0.01330 Fe 0
TiC1 0.25000 0.25000 0.50000 0.55000 0.01330 Ti 0
NbC1 0.25000 0.25000 0.50000 0.03000 0.01330 Nb 0
FeC2A 0.50000 0.00000 0.50000 0.27000 0.01450 Fe 0
TiC2A 0.50000 0.00000 0.50000 0.66000 0.01450 Ti 0
NbC2A 0.50000 0.00000 0.50000 0.04000 0.01450 Nb 0
FeC2B 0.00000 0.00000 0.50000 0.14000 0.01540 Fe 0
TiC2B 0.00000 0.00000 0.50000 0.80000 0.01540 Ti 0
NbC2B 0.00000 0.00000 0.50000 0.04000 0.01540 Nb 0
Si1 0.20090 -0.50000 0.23140 1.00000 0.01100 Si 0
Si2 0.35760 -0.50000 0.04660 1.00000 0.01250 Si 0
O1 0.22810 0.26500 0.31450 1.00000 0.01690 O 0
O2 0.47790 0.25420 0.37370 1.00000 0.01650 O 0
O3 0.42610 0.27230 0.09350 1.00000 0.02580 O 0
O4 0.14620 0.00000 0.47760 1.00000 0.01400 O 0
O-H5 0.34760 0.00000 0.48960 0.32000 0.01470 O 1
O5 0.34760 0.00000 0.48960 0.68000 0.01470 O 0
O-H6 0.08490 -0.50000 0.17180 0.32000 0.03300 O 1
O6 0.08490 -0.50000 0.17180 0.68000 0.03300 O 0
O7 0.27060 -0.50000 0.12870 1.00000 0.03900 O 0
O8 0.18680 0.00000 0.09650 1.00000 0.01770 O 0
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
;
2023-05-10T18:50:14+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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:59+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH5' -> 'O-H5'
'OH6' -> 'O-H6'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006951
