#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012900.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_9012900
loop_
_publ_author_name
'Nicheng, S.'
'Zhesheng, M.'
'Zhizhong, P.'
_publ_section_title
;
 The crystal structure of carbocernaite
 Locality: deposits of the Bayan Obo, Baotou, China
;
_journal_name_full               'Kexue Tongbao'
_journal_page_first              76
_journal_page_last               80
_journal_volume                  27
_journal_year                    1982
_chemical_formula_sum            'C2 Ba0.11 Ca0.74 Ce0.4 Na0.26 O6 Sr0.44'
_chemical_name_mineral           Carbocernaite
_space_group_IT_number           26
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.26
_cell_length_b                   6.40
_cell_length_c                   7.34
_cell_volume                     247.094
_exptl_crystal_density_diffrn    3.567
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_13539'
_[local]_cod_chemical_formula_sum_orig 'Sr.44 Ce.4 Ba.11 (Ca.74 Na.26) C2 O6'
_cod_database_code               9012900
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,y,z
-x,-y,1/2+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
Sr 0.00000 0.11680 0.25550 0.44000 0.01786
Ce 0.00000 0.11680 0.25550 0.40000 0.01786
Ba 0.00000 0.11680 0.25550 0.11000 0.01786
Ca 0.50000 0.48440 0.54950 0.74000 0.02356
Na 0.50000 0.48440 0.54950 0.26000 0.02356
C1 0.00000 0.41760 0.84360 1.00000 0.01203
C2 0.50000 0.03430 0.57820 1.00000 0.02128
O1 0.20970 0.49070 0.29510 1.00000 0.02558
O2 0.28500 0.12880 0.54520 1.00000 0.03154
O3 0.00000 0.23130 0.92040 1.00000 0.03990
O4 0.50000 0.14330 0.14620 1.00000 0.03318
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
Sr 0.01582 0.00948 0.02658 0.00000 0.00000 -0.00062
Ce 0.01582 0.00948 0.02658 0.00000 0.00000 -0.00062
Ba 0.01582 0.00948 0.02658 0.00000 0.00000 -0.00062
Ca 0.01975 0.01924 0.03455 0.00000 0.00000 -0.00278
Na 0.01975 0.01924 0.03455 0.00000 0.00000 -0.00278
C1 0.02608 0.01874 0.03343 0.00379 0.00481 0.00100
C2 0.02812 0.01710 0.04774 -0.00418 -0.00227 0.00138
O1 0.03609 0.01886 0.05901 0.00000 0.00000 0.00050
O2 0.05078 0.00834 0.04774 0.00000 0.00000 0.00657
O3 0.02812 0.01164 0.01378 0.00000 0.00000 0.00443
O4 0.02216 0.01556 0.03229 0.00000 0.00000 0.00721