#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000229.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_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_compound_source        'Vertaizon-Alvernia, France'
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Aragonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_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_formula_units_Z            4
_cell_volume                     226.973
_database_code_amcsd             0000236
_exptl_crystal_density_diffrn    2.929
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9000229
loop_
_space_group_symop_operation_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_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
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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000236
