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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009952.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_9009952
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-104
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              26
_journal_page_last               29
_journal_volume                  45
_journal_year                    2000
_chemical_formula_sum
'C5 Ba0.378 Ca1.131 Ce0.018 La0.051 Na1.86 O15 Sr2.151 Y0.018'
_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                   10.5263
_cell_length_b                   10.5263
_cell_length_c                   6.5392
_cell_volume                     627.490
_exptl_crystal_density_diffrn    3.386
_[local]_cod_chemical_formula_sum_orig
'Na1.86 Ca1.131 Y.018 Sr2.151 Ba.378 La.051 Ce.018 C5 O15'
_cod_database_code               9009952
_amcsd_database_code             AMCSD#0013474
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 0.01768 0.01768 0.01516 0.00716 0.00181 -0.00181
CaA 0.01768 0.01768 0.01516 0.00716 0.00181 -0.00181
YA 0.01768 0.01768 0.01516 0.00716 0.00181 -0.00181
SrB 0.01053 0.01053 0.01451 0.00463 -0.00030 0.00030
BaB 0.01053 0.01053 0.01451 0.00463 -0.00030 0.00030
CaB 0.01053 0.01053 0.01451 0.00463 -0.00030 0.00030
LaB 0.01053 0.01053 0.01451 0.00463 -0.00030 0.00030
CeB 0.01053 0.01053 0.01451 0.00463 -0.00030 0.00030
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 0.52300 0.47700 0.31600 0.62000 0.01900
CaA 0.52300 0.47700 0.31600 0.34000 0.01900
YA 0.52300 0.47700 0.31600 0.00600 0.01900
SrB 0.84300 0.15700 0.00000 0.71700 0.01127
BaB 0.84300 0.15700 0.00000 0.12600 0.01127
CaB 0.84300 0.15700 0.00000 0.03700 0.01127
LaB 0.84300 0.15700 0.00000 0.01700 0.01127
CeB 0.84300 0.15700 0.00000 0.00600 0.01127
C1 0.79600 0.20400 0.54900 1.00000 0.03040
C2 0.00000 0.00000 0.85200 1.00000 0.02026
C3 0.33333 0.66667 0.49000 1.00000 0.02786
O1 0.38200 0.08700 0.63100 1.00000 0.02153
O2 0.92920 0.07080 0.36200 1.00000 0.02913
O3 0.40480 0.59520 0.48200 1.00000 0.02406
O4 0.77400 0.22600 0.35500 1.00000 0.02660