#------------------------------------------------------------------------------
#$Date: 2015-09-17 03:44:36 +0300 (Thu, 17 Sep 2015) $
#$Revision: 156475 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/11/1531131.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1531131
loop_
_publ_author_name
'Belovitskaya, Yu.V.'
'Pekov, I.V.'
'Schneider, J.'
'Kabalov, Yu.K.'
'Gobechiya, E.R.'
_publ_section_title
;
 Determination of the crystal structure of khanneshite by the Rietveld
 method
;
_journal_name_full               Kristallografiya
_journal_page_first              46
_journal_page_last               49
_journal_volume                  47
_journal_year                    2002
_chemical_formula_sum            'C5 Ba1.08 Ca0.69 Ce0.82 Na2.75 O15 Sr0.63'
_chemical_name_systematic
;
(Na2.75 Ca0.23) (Sr0.63 Ba1.08 Ce0.82 Ca0.46) (C O3)5
;
_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_formula_units_Z            2
_cell_length_a                   10.579
_cell_length_b                   10.579
_cell_length_c                   6.5446
_cell_volume                     634.312
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Belovitskaya_KRISAJ_2002_729.cif
_cod_data_source_block           C5Ba1.08Ca0.69Ce0.82Na2.75O15Sr0.63
_cod_original_cell_volume        634.3121
_cod_database_code               1531131
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
y,x,z+1/2
-x+y,y,z
-x,-x+y,z+1/2
-y,-x,z
x-y,-y,z+1/2
x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
C3 C+4 0.3333 0.6667 0.5 1 0.0
O3 O-2 0.405 0.595 0.486 1 0.0
Sr1 Sr+2 0.8403 0.1597 0 0.21 0.0
C2 C+4 0 0 0.838 1 0.0
Ba1 Ba+2 0.8403 0.1597 0 0.36 0.0
Na1 Na+1 0.5246 0.4754 0.308 0.9167 0.0
O4 O-2 0.774 0.226 0.359 1 0.0
O2 O-2 0.928 0.072 0.344 1 0.0
C1 C+4 0.799 0.201 0.541 1 0.0
Ce1 Ce+3 0.8403 0.1597 0 0.273 0.0
O1 O-2 0.379 0.085 0.629 1 0.0
Ca1 Ca+2 0.5246 0.4754 0.308 0.0767 0.0
Ca2 Ca+2 0.8403 0.1597 0 0.153 0.0
