#------------------------------------------------------------------------------
#$Date: 2023-05-21 10:14:28 +0300 (Sun, 21 May 2023) $
#$Revision: 283907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004610.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_9004610
loop_
_publ_author_name
'Grice, J. D.'
'Gault, R. A.'
'Roberts, A. C.'
'Cooper, M. A.'
_publ_section_title
;
 Adamsite-(Y), a new sodium-yttrium carbonate mineral species from
 Note: O8 y-coordinate altered
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1457
_journal_page_last               1466
_journal_paper_doi               10.2113/gscanmin.38.6.1457
_journal_volume                  38
_journal_year                    2000
_chemical_compound_source        'Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum
;C2 H4.89 Ce0.01 Dy0.06 Er0.05 Gd0.04 Ho0.02 Na Nd0.03 O12 Sm0.02 Tb0.01
 Tm0.01 Y0.72 Yb0.02
;
_chemical_name_mineral           Adamsite-(Y)
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.130
_cell_angle_beta                 103.554
_cell_angle_gamma                90.188
_cell_formula_units_Z            4
_cell_length_a                   6.2592
_cell_length_b                   13.0838
_cell_length_c                   13.2271
_cell_volume                     1052.814
_database_code_amcsd             0005703
_exptl_crystal_density_diffrn    2.215
_cod_original_formula_sum
;Y.72 Dy.06 Er.05 Gd.04 Nd.03 Yb.02 Sm.02 Ho.02 Ce.01 Tb.01 Tm.01 Na C2 O12
 H4.89
;
_cod_database_code               9004610
loop_
_space_group_symop_operation_xyz
x,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
Y1 0.31140 0.62581 0.00962 0.72000 0.01560 Y 0
Dy1 0.31140 0.62581 0.00962 0.06000 0.01560 Dy 0
Er1 0.31140 0.62581 0.00962 0.05000 0.01560 Er 0
Gd1 0.31140 0.62581 0.00962 0.04000 0.01560 Gd 0
Nd1 0.31140 0.62581 0.00962 0.03000 0.01560 Nd 0
Yb1 0.31140 0.62581 0.00962 0.02000 0.01560 Yb 0
Sm1 0.31140 0.62581 0.00962 0.02000 0.01560 Sm 0
Ho1 0.31140 0.62581 0.00962 0.02000 0.01560 Ho 0
Ce1 0.31140 0.62581 0.00962 0.01000 0.01560 Ce 0
Tb1 0.31140 0.62581 0.00962 0.01000 0.01560 Tb 0
Tm1 0.31140 0.62581 0.00962 0.01000 0.01560 Tm 0
Y2 0.80160 0.87428 -0.01011 0.72000 0.01610 Y 0
Dy2 0.80160 0.87428 -0.01011 0.06000 0.01610 Dy 0
Er2 0.80160 0.87428 -0.01011 0.05000 0.01610 Er 0
Gd2 0.80160 0.87428 -0.01011 0.04000 0.01610 Gd 0
Nd2 0.80160 0.87428 -0.01011 0.03000 0.01610 Nd 0
Yb2 0.80160 0.87428 -0.01011 0.02000 0.01610 Yb 0
Sm2 0.80160 0.87428 -0.01011 0.02000 0.01610 Sm 0
Ho2 0.80160 0.87428 -0.01011 0.02000 0.01610 Ho 0
Ce2 0.80160 0.87428 -0.01011 0.01000 0.01610 Ce 0
Tb2 0.80160 0.87428 -0.01011 0.01000 0.01610 Tb 0
Tm2 0.80160 0.87428 -0.01011 0.01000 0.01610 Tm 0
Na1 0.42320 0.62510 0.32430 1.00000 0.03600 Na 0
Na2 0.60220 0.87530 -0.32310 1.00000 0.03330 Na 0
C1 0.24000 0.87300 -0.04920 1.00000 0.01730 C 0
C2 0.87200 0.87380 0.20920 1.00000 0.02310 C 0
C3 -0.21100 0.62690 0.04660 1.00000 0.01950 C 0
C4 0.16900 0.62620 -0.21150 1.00000 0.02490 C 0
O1 0.15130 0.78900 -0.03310 1.00000 0.02290 O 0
O2 0.12170 0.95320 -0.04960 1.00000 0.02340 O 0
O3 0.43500 0.87940 -0.06220 1.00000 0.27410 O 0
O4 0.02960 0.86040 0.16080 1.00000 0.02060 O 0
O5 0.67710 0.88860 0.15160 1.00000 0.02560 O 0
O6 0.90900 0.87110 0.30790 1.00000 0.03300 O 0
O7 0.33250 0.45310 -0.05060 1.00000 0.02220 O 0
O8 0.68270 0.71130 0.03320 1.00000 0.02200 O 0
O9 -0.00490 0.62040 0.06120 1.00000 0.02700 O 0
O10 0.03000 0.61140 -0.15240 1.00000 0.02540 O 0
O11 0.37320 0.63950 -0.16020 1.00000 0.02200 O 0
O12 0.11100 0.62780 -0.31040 1.00000 0.03300 O 0
Wat13 0.67360 0.98510 -0.16620 1.00000 0.02610 O 2
Wat14 0.71680 0.76570 -0.17140 1.00000 0.02240 O 2
Wat15 0.33800 0.51530 0.16560 1.00000 0.02810 O 2
Wat16 0.38660 0.73400 0.17140 1.00000 0.02450 O 2
Wat17 0.77800 0.55490 0.40060 1.00000 0.03740 O 2
Wat18 0.60500 0.79280 0.41100 1.00000 0.04040 O 2
Wat19 0.41200 0.71260 -0.40580 1.00000 0.03900 O 2
Wat20 0.89800 0.81020 -0.39010 1.00000 0.04060 O 2
Wat21 0.23800 0.94810 -0.39080 1.00000 0.03820 O 2
Wat22 0.12400 0.69020 0.38760 1.00000 0.04040 O 2
Wat23 0.70400 0.54370 0.60080 1.00000 0.04180 O 2
Wat24 0.69800 0.04110 -0.40790 1.00000 0.03710 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-21T08:52:32+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 0005703
