#------------------------------------------------------------------------------
#$Date: 2010-04-11 07:25:02 +0300 (Sun, 11 Apr 2010) $
#$Revision: 1079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013465.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_9013465
loop_
_publ_author_name
'Dickens, B.'
'Bowen, J. S.'
_publ_section_title
;
 The crystal structure of BaCa(CO3)2 (barytocalcite)
 Locality: Cumberland, England
;
_journal_name_full
'Journal of Research of the National Bureau of Standards - Physics and Chemistry'
_journal_page_first              197
_journal_page_last               203
_journal_volume                  75A
_journal_year                    1971
_chemical_formula_sum            'C2 Ba Ca O6'
_chemical_name_mineral           Barytocalcite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.05
_cell_angle_gamma                90
_cell_length_a                   8.092
_cell_length_b                   5.2344
_cell_length_c                   6.544
_cell_volume                     266.378
_exptl_crystal_density_diffrn    3.708
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_12773'
_[local]_cod_chemical_formula_sum_orig 'Ba Ca C2 O6'
_cod_database_code               9013465
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.14740 0.25000 0.28824
Ca 0.62320 0.25000 0.19855
C1 0.89720 0.75000 0.24830
C2 0.61490 0.25000 0.74680
O1 0.00570 0.75000 0.13930
O2 0.84570 0.96200 0.30890
O3 0.63830 0.25000 0.56440
O4 0.60660 0.46040 0.84740
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
Ba 0.01118 0.00818 0.00826 0.00000 0.00505 0.00000
Ca 0.00809 0.00633 0.00733 0.00000 0.00265 0.00000
C1 0.01051 0.00823 0.00695 0.00000 0.00213 0.00000
C2 0.00861 0.00937 0.00771 0.00000 0.00342 0.00000
O1 0.01823 0.01659 0.01304 0.00000 0.00974 0.00000
O2 0.01835 0.01076 0.01583 0.00633 0.00570 0.00037
O3 0.03039 0.02405 0.01012 0.00000 0.01226 0.00000
O4 0.01633 0.00772 0.01266 0.00202 0.00657 -0.00050