#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015435.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_9015435
loop_
_publ_author_name
'Tjy, C. T. L.'
'Pobedimskaya, E. A.'
'Nadezhina, T. N.'
'Khomyakov, A. P.'
_publ_section_title
;
 Polymorphism of donnayite (Na,TR)Sr(CO3)2*H2O
;
_journal_name_full               'Moscow University Geology Bulletin'
_journal_page_first              60
_journal_page_last               70
_journal_volume                  47
_journal_year                    1992
_chemical_compound_source        'Khibiny alkaline massif'
_chemical_formula_sum
'C2 H2 Ba0.03 Ca0.15 Ce0.2 Dy0.03 Er0.01 Gd0.02 La0.1 Na0.4 Nd0.05 O7 Pr0.01 Sr0.73 Y0.26 Yb0.01'
_chemical_name_mineral           Donnayite-(Y)
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                116.25
_cell_angle_beta                 102.76
_cell_angle_gamma                60.00
_cell_length_a                   8.983
_cell_length_b                   8.985
_cell_length_c                   6.780
_cell_volume                     425.041
_database_code_amcsd             0018481
_exptl_crystal_density_diffrn    3.591
_cod_original_formula_sum
'Na.4 Y.26 Ce.2 La.1 Nd.05 Dy.03 Gd.02 Pr.01 Er.01 Yb.01 Sr.73 Ca.15 Ba.03 C2 O7 H2'
_cod_database_code               9015435
loop_
_space_group_symop_operation_xyz
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
NaA1 0.00000 0.00000 0.00000 0.31000 0.01026
NaA2 0.32320 0.33460 -0.00660 0.31000 0.01089
NaA3 0.66300 0.66300 -0.00600 0.31000 0.01267
YA1 0.00000 0.00000 0.00000 0.26000 0.01026
YA2 0.32320 0.33460 -0.00660 0.26000 0.01089
YA3 0.66300 0.66300 -0.00600 0.26000 0.01267
CeA1 0.00000 0.00000 0.00000 0.20000 0.01026
CeA2 0.32320 0.33460 -0.00660 0.20000 0.01089
CeA3 0.66300 0.66300 -0.00600 0.20000 0.01267
LaA1 0.00000 0.00000 0.00000 0.10000 0.01026
LaA2 0.32320 0.33460 -0.00660 0.10000 0.01089
LaA3 0.66300 0.66300 -0.00600 0.10000 0.01267
NdA1 0.00000 0.00000 0.00000 0.05000 0.01026
NdA2 0.32320 0.33460 -0.00660 0.05000 0.01089
NdA3 0.66300 0.66300 -0.00600 0.05000 0.01267
DyA1 0.00000 0.00000 0.00000 0.03000 0.01026
DyA2 0.32320 0.33460 -0.00660 0.03000 0.01089
DyA3 0.66300 0.66300 -0.00600 0.03000 0.01267
GdA1 0.00000 0.00000 0.00000 0.02000 0.01026
GdA2 0.32320 0.33460 -0.00660 0.02000 0.01089
GdA3 0.66300 0.66300 -0.00600 0.02000 0.01267
PrA1 0.00000 0.00000 0.00000 0.01000 0.01026
PrA2 0.32320 0.33460 -0.00660 0.01000 0.01089
PrA3 0.66300 0.66300 -0.00600 0.01000 0.01267
ErA1 0.00000 0.00000 0.00000 0.01000 0.01026
ErA2 0.32320 0.33460 -0.00660 0.01000 0.01089
ErA3 0.66300 0.66300 -0.00600 0.01000 0.01267
YbA1 0.00000 0.00000 0.00000 0.01000 0.01026
YbA2 0.32320 0.33460 -0.00660 0.01000 0.01089
YbA3 0.66300 0.66300 -0.00600 0.01000 0.01267
Sr1 0.66080 0.46270 0.37710 0.73000 0.01267
Sr2 -0.00860 0.79110 0.37100 0.73000 0.01267
Sr3 0.32770 0.12500 0.37690 0.73000 0.01267
Ca1 0.66080 0.46270 0.37710 0.15000 0.01267
Ca2 -0.00860 0.79110 0.37100 0.15000 0.01267
Ca3 0.32770 0.12500 0.37690 0.15000 0.01267
Na1 0.66080 0.46270 0.37710 0.09000 0.01267
Na2 -0.00860 0.79110 0.37100 0.09000 0.01267
Na3 0.32770 0.12500 0.37690 0.09000 0.01267
Ba1 0.66080 0.46270 0.37710 0.03000 0.01267
Ba2 -0.00860 0.79110 0.37100 0.03000 0.01267
Ba3 0.32770 0.12500 0.37690 0.03000 0.01267
C1 -0.00300 0.41700 0.24600 1.00000 0.00253
C2 0.66600 0.07200 0.25300 1.00000 0.01393
C3 0.32600 0.77900 0.26900 1.00000 0.02153
C4 0.55600 0.37800 0.78200 1.00000 0.03546
C5 0.43700 0.93100 0.79500 1.00000 0.03293
C6 -0.00100 0.48700 0.78500 1.00000 0.02786
O1 -0.00100 0.28100 0.28800 1.00000 0.02533
O2 0.15000 0.42400 0.28400 1.00000 0.01773
O3 0.84600 0.55600 0.23400 1.00000 0.01520
O4 0.67700 0.93200 0.23100 1.00000 0.01900
O5 0.80600 0.08000 0.23600 1.00000 0.00380
O6 0.52500 0.22800 0.26200 1.00000 0.01013
O7 0.32400 0.61400 0.25100 1.00000 0.00253
O8 0.46800 0.75800 0.25400 1.00000 0.01900
O9 0.19600 0.90600 0.26200 1.00000 0.03420
O10 0.51400 0.23900 0.71300 1.00000 0.04179
O11 0.50800 0.52500 0.72100 1.00000 0.03420
O12 0.66700 0.37400 0.96300 1.00000 0.02280
O13 0.33400 0.05700 0.71200 1.00000 0.05193
O14 0.61200 0.77700 0.71100 1.00000 0.03546
O15 0.38700 0.93300 0.96000 1.00000 0.02786
O16 0.87400 0.41400 0.71000 1.00000 0.03040
O17 0.14200 0.42900 0.70900 1.00000 0.03800
O18 0.93600 0.66000 0.95700 1.00000 0.02660
Wat19 0.15200 0.70100 0.70100 1.00000 0.03673
Wat20 0.03700 0.06600 0.71200 1.00000 0.04053
Wat21 0.78600 0.95200 0.71000 1.00000 0.03673
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018481