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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009951.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_9009951
loop_
_publ_author_name
'Belovitskaya Yu, V.'
'Pekov, I. V.'
'Kabalov Yu, K.'
_publ_section_title
;
 Refinement of the crystal structures of low-rare-earth
 and "typical" burbankites by the Rietveld method
 Locality: Khibiny Massif, Kola Peninsula, Russia
 Sample: B-108
 Note: x02 adjusted to satisfy symmetry constraints
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              26
_journal_page_last               29
_journal_paper_doi               10.1134/1.171131
_journal_volume                  45
_journal_year                    2000
_chemical_formula_sum
'C5 Ba0.318 Ca0.834 Ce0.222 La0.114 Na2.184 Nd0.048 O15 Pr0.018 Sr1.899 Y0.03'
_chemical_name_mineral           Burbankite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.5313
_cell_length_b                   10.5313
_cell_length_c                   6.4829
_cell_volume                     622.679
_exptl_crystal_density_diffrn    3.482
_cod_original_formula_sum
'Na2.184 Ca.834 Y.03 Sr1.899 Ba.318 Ce.222 La.114 Nd.048 Pr.018 C5 O15'
_cod_database_code               9009951
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NaA 0.02528 0.02528 0.02342 0.00000 0.00899 -0.00899
CaA 0.02528 0.02528 0.02342 0.00000 0.00899 -0.00899
YA 0.02528 0.02528 0.02342 0.00000 0.00899 -0.00899
SrB 0.00885 0.00885 0.01938 0.00421 0.00300 -0.00300
BaB 0.00885 0.00885 0.01938 0.00421 0.00300 -0.00300
CeB 0.00885 0.00885 0.01938 0.00421 0.00300 -0.00300
LaB 0.00885 0.00885 0.01938 0.00421 0.00300 -0.00300
NdB 0.00885 0.00885 0.01938 0.00421 0.00300 -0.00300
PrB 0.00885 0.00885 0.01938 0.00421 0.00300 -0.00300
CaB 0.00885 0.00885 0.01938 0.00421 0.00300 -0.00300
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
NaA 0.52370 0.47630 0.31900 0.72800 0.02153
CaA 0.52370 0.47630 0.31900 0.23100 0.02153
YA 0.52370 0.47630 0.31900 0.01000 0.02153
SrB 0.84100 0.15900 0.00000 0.63300 0.01115
BaB 0.84100 0.15900 0.00000 0.10600 0.01115
CeB 0.84100 0.15900 0.00000 0.07400 0.01115
LaB 0.84100 0.15900 0.00000 0.03800 0.01115
NdB 0.84100 0.15900 0.00000 0.01600 0.01115
PrB 0.84100 0.15900 0.00000 0.00600 0.01115
CaB 0.84100 0.15900 0.00000 0.04700 0.01115
C1 0.79900 0.20100 0.53000 1.00000 0.03420
C2 0.00000 0.00000 0.85000 1.00000 0.02533
C3 0.33333 0.66667 0.49000 1.00000 0.02533
O1 0.37600 0.08800 0.62800 1.00000 0.02026
O2 0.93000 0.07000 0.35200 1.00000 0.03673
O3 0.40600 0.59400 0.49000 1.00000 0.02153
O4 0.77000 0.23000 0.35800 1.00000 0.03926