#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015960.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_9015960
loop_
_publ_author_name
'Morrison, S. M.'
'Andrade, M. B.'
'Wenz, M. D.'
'Domanik, K. J.'
'Downs, R. T.'
_publ_section_title
;
 Lanthanite-(Nd), Nd2(CO3)3*8H2O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i15
_journal_page_last               i16
_journal_paper_doi               10.1107/S1600536813003164
_journal_volume                  69
_journal_year                    2013
_chemical_compound_source
'Mitsukoshi, Hizen-cho, Karatsu City, Saga Prefecture, Japan'
_chemical_formula_sum
'C3 H16 Eu0.03 Gd0.08 La0.61 Nd0.95 O17 Pr0.17 Sm0.12 Y0.04'
_chemical_name_mineral           Lanthanite-(Nd)
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9391
_cell_length_b                   9.4694
_cell_length_c                   16.9374
_cell_volume                     1433.716
_database_code_amcsd             0019766
_exptl_crystal_density_diffrn    2.820
_cod_original_formula_sum
'(Nd.95 La.61 Pr.17 Sm.12 Gd.08 Y.04 Eu.03) C3 O17 H16'
_cod_database_code               9015960
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2-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
Nd1 0.25000 0.25000 0.25008 0.47500 0.01450 Nd 0
La1 0.25000 0.25000 0.25008 0.30500 0.01450 La 0
Pr1 0.25000 0.25000 0.25008 0.08500 0.01450 Pr 0
Sm1 0.25000 0.25000 0.25008 0.06000 0.01450 Sm 0
Gd1 0.25000 0.25000 0.25008 0.04000 0.01450 Gd 0
Y1 0.25000 0.25000 0.25008 0.02000 0.01450 Y 0
Eu1 0.25000 0.25000 0.25008 0.01500 0.01450 Eu 0
Nd2 0.25000 0.75000 0.28045 0.47500 0.01381 Nd 0
La2 0.25000 0.75000 0.28045 0.30500 0.01381 La 0
Pr2 0.25000 0.75000 0.28045 0.08500 0.01381 Pr 0
Sm2 0.25000 0.75000 0.28045 0.06000 0.01381 Sm 0
Gd2 0.25000 0.75000 0.28045 0.04000 0.01381 Gd 0
Y2 0.25000 0.75000 0.28045 0.02000 0.01381 Y 0
Eu2 0.25000 0.75000 0.28045 0.01500 0.01381 Eu 0
C1 0.25000 0.75000 0.10611 1.00000 0.02115 C 0
C2 0.45965 0.49725 0.28322 1.00000 0.01421 C 0
O1 0.32290 0.65751 0.14676 1.00000 0.01811 O 0
O2 0.25000 0.75000 0.03271 1.00000 0.06879 O 0
O3 0.02339 0.38367 0.20815 1.00000 0.02096 O 0
O4 0.02341 0.61601 0.23732 1.00000 0.02160 O 0
O5 0.31579 0.49314 0.29412 1.00000 0.01923 O 0
Wat1 0.31701 0.38197 0.12154 1.00000 0.02315 O 2
Wat2 0.11404 0.32187 0.37844 1.00000 0.02607 O 2
Wat3 0.12410 0.64573 0.40530 1.00000 0.03433 O 2
Wat4 0.38784 0.38886 0.49720 1.00000 0.07490 O 2
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
;
2023-05-10T18:56:36+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 0019766
