#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000229.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_9000229
loop_
_publ_author_name
'Dal Negro A'
'Ungaretti L'
_publ_section_title
;
 Refinement of the crystal structure of aragonite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              768
_journal_page_last               772
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'C Ca O3'
_[local]_cod_chemical_formula_sum_orig 'Ca C O3'
_chemical_name_mineral           Aragonite
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9616
_cell_length_b                   7.9705
_cell_length_c                   5.7394
_cell_volume                     226.973
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.25000 0.41510 0.24030
C 0.25000 0.76270 0.08500
O1 0.25000 0.92310 0.09520
O2 0.47290 0.68010 0.08700
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 0.00828 0.00913 0.00796 0.00000 0.00000 -0.00035
C 0.01061 0.01141 0.00846 0.00000 0.00000 0.00138
O1 0.01850 0.01243 0.01647 0.00000 0.00000 0.00250
O2 0.01062 0.01778 0.01700 0.00247 0.00099 -0.00060