#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000226.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_9000226
loop_
_publ_author_name
'de Villiers J P R'
_publ_section_title
;
 Crystal structures of aragonite, strontianite, and witherite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              758
_journal_page_last               767
_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                   4.9614
_cell_length_b                   7.9671
_cell_length_c                   5.7404
_cell_volume                     226.906
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 0.41500 0.75970
C 0.25000 0.76220 -0.08620
O1 0.25000 0.92250 -0.09620
O2 0.47360 0.68100 -0.08620
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 0.00773 0.00675 0.01052 0.00000 0.00000 0.00023
C 0.00811 0.00868 0.00417 0.00000 0.00000 -0.00139
O1 0.01521 0.00900 0.01436 0.00000 0.00000 -0.00255
O2 0.00661 0.01351 0.01152 0.00160 -0.00014 -0.00695