#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/04/9010436.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_9010436
loop_
_publ_author_name
'Yang, H.'
'Dembowski, R. F.'
'Conrad, P. G.'
'Downs, R. T.'
_publ_section_title
;
 Crystal structure and Raman spectrum of hydroxyl-bastnasite-(Ce), CeCO3(OH)
 Note: changed Ce3(z) to .2579 according to authors
 Locality: Trimouns, Luzenac, France
;
_journal_name_full               'American Mineralogist'
_journal_page_first              698
_journal_page_last               701
_journal_paper_doi               10.2138/am.2008.2827
_journal_volume                  93
_journal_year                    2008
_chemical_formula_sum
'C H0.65 Ce0.5 F0.35 La0.23 Nd0.24 O3.65 Y0.03'
_chemical_name_mineral           Hydroxyl-bastnasite-(Ce)
_space_group_IT_number           174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   12.4112
_cell_length_b                   12.4112
_cell_length_c                   9.8511
_cell_volume                     1314.144
_exptl_crystal_density_diffrn    4.936
_cod_original_formula_sum        '(Ce.5 Nd.24 La.23 Y.03) C O3.65 (F.35 H.65)'
_cod_database_code               9010436
_database_code_amcsd             0004568
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,-z
-y,x-y,z
x,y,-z
-x+y,-x,z
-y,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
Ce1 0.10990 0.22900 0.23950 0.50000 0.00750 Ce 0
Nd1 0.10990 0.22900 0.23950 0.24000 0.00750 Nd 0
La1 0.10990 0.22900 0.23950 0.23000 0.00750 La 0
Y1 0.10990 0.22900 0.23950 0.03000 0.00750 Y 0
Ce2 0.43850 0.21710 0.25550 0.50000 0.00870 Ce 0
Nd2 0.43850 0.21710 0.25550 0.24000 0.00870 Nd 0
La2 0.43850 0.21710 0.25550 0.23000 0.00870 La 0
Y2 0.43850 0.21710 0.25550 0.03000 0.00870 Y 0
Ce3 0.10500 0.55910 0.25790 0.50000 0.00770 Ce 0
Nd3 0.10500 0.55910 0.25790 0.24000 0.00770 Nd 0
La3 0.10500 0.55910 0.25790 0.23000 0.00770 La 0
Y3 0.10500 0.55910 0.25790 0.03000 0.00770 Y 0
C1 0.48960 0.35710 0.00000 1.00000 0.01900 C 0
C2 0.20120 0.08930 0.00000 1.00000 0.01000 C 0
C3 0.30150 0.46690 0.00000 1.00000 0.02200 C 0
C4 0.55180 0.41780 0.50000 1.00000 0.01300 C 0
C5 0.23970 0.46560 0.50000 1.00000 0.01100 C 0
C6 0.20280 0.02550 0.50000 1.00000 0.01000 C 0
O1 0.48870 0.24790 0.00000 1.00000 0.02500 O 0
O2 0.49240 0.40520 0.11390 1.00000 0.01400 O 0
O3 0.02880 0.16900 0.00000 1.00000 0.01400 O 0
O4 0.23410 0.14900 0.11360 1.00000 0.01000 O 0
O5 0.16190 0.58750 0.00000 1.00000 0.02900 O 0
O6 0.25150 0.41950 0.11300 1.00000 0.01600 O 0
O7 0.49970 0.29930 0.50000 1.00000 0.01400 O 0
O8 0.51850 0.09620 0.38650 1.00000 0.01200 O 0
O9 0.35960 0.52420 0.50000 1.00000 0.01300 O 0
O10 0.17870 0.43330 0.38630 1.00000 0.01000 O 0
O11 0.08190 0.17990 0.50000 1.00000 0.01200 O 0
O12 0.25110 0.07380 0.38680 1.00000 0.01000 O 0
O-H1 0.00000 0.00000 0.26810 0.65000 0.01900 O 1
F1 0.00000 0.00000 0.26810 0.35000 0.01900 F 0
O-H2 0.66667 0.33333 0.23750 0.65000 0.02200 O 1
F2 0.66667 0.33333 0.23750 0.35000 0.02200 F 0
O-H3 0.33333 0.66667 0.23770 0.65000 0.01800 O 1
F3 0.33333 0.66667 0.23770 0.35000 0.01800 F 0
O-H4 0.32260 0.32120 0.32170 0.65000 0.01800 O 1
F4 0.32260 0.32120 0.32170 0.35000 0.01800 F 0
O-H5 0.34380 0.00020 0.17930 0.65000 0.01800 O 1
F5 0.34380 0.00020 0.17930 0.35000 0.01800 F 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
;
2023-05-10T18:52:34+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
;
2024-08-02T12:21:29+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
'OH3' -> 'O-H3'
'OH4' -> 'O-H4'
'OH5' -> 'O-H5'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004568
2 AMCSD 0004569
#BEGIN Loops that were not found in dictionaries:
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0004568 "Hydroxyl-bastnasite-(Ce)"
2 mineral AMCSD 0004569 "Hydroxylbastnasite-(Ce)"
#END Loops that were not found in dictionaries
