#------------------------------------------------------------------------------
#$Date: 2010-06-10 17:11:07 +0200 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009888.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_9009888
loop_
_publ_author_name
'Dickens, B.'
'Hyman, A.'
'Brown, W. E.'
_publ_section_title
;
 Crystal structure of Ca2Na2(CO3)3 (shortite)
 Note: Y- and z-coordinates of Ca adjusted to match reported bond lengths
;
_journal_name_full
'Journal of Research of the National Bureau of Standards - Physics and Chemistry'
_journal_page_first              129
_journal_page_last               135
_journal_volume                  75A
_journal_year                    1971
_chemical_formula_sum            'C3 Ca2 Na2 O9'
_chemical_name_mineral           Shortite
_space_group_IT_number           38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.947
_cell_length_b                   11.032
_cell_length_c                   7.108
_cell_volume                     387.921
_exptl_crystal_density_diffrn    2.621
_[local]_cod_chemical_formula_sum_orig 'Ca2 Na2 C3 O9'
_cod_database_code               9009888
_amcsd_database_code             AMCSD#0013264
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
x,-y,z
x,1/2-y,1/2+z
-x,y,z
-x,1/2+y,1/2+z
-x,-y,z
-x,1/2-y,1/2+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
Ca 0.00823 0.00608 0.00735 0.00000 0.00000 -0.00013
Na1 0.01609 0.01228 0.01950 0.00000 0.00000 0.00000
Na2 0.01457 0.00874 0.01457 0.00000 0.00000 0.00000
C1 0.00722 0.01064 0.00811 0.00000 0.00000 -0.00051
O1 0.01368 0.01710 0.01824 0.00000 0.00000 -0.01026
O2 0.00747 0.01292 0.01368 0.00000 0.00000 -0.00025
C2 0.01393 0.00735 0.00811 0.00000 0.00000 0.00000
O3 0.02153 0.00760 0.00773 0.00000 0.00000 0.00000
O4 0.02660 0.00722 0.01254 0.00000 0.00000 -0.00291
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.50000 0.21650 0.99600
Na1 0.00000 0.00000 0.92630
Na2 0.50000 0.00000 0.61220
C1 0.00000 0.29610 0.16970
O1 0.00000 0.19850 0.07420
O2 0.22610 0.34560 0.21520
C2 0.50000 0.00000 0.22530
O3 0.50000 0.00000 0.04150
O4 0.50000 0.10130 0.31110