#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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
_chemical_name 'Aragonite'
loop_
_publ_author_name
'Dal Negro A'
'Ungaretti L'
_journal_name_full "American Mineralogist"
_journal_volume 56
_journal_year 1971
_journal_page_first 768
_journal_page_last 772
_publ_section_title
;
 Refinement of the crystal structure of aragonite
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.9616
_cell_length_b 7.9705
_cell_length_c 5.7394
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 226.973
_symmetry_space_group_name_H-M 'P m c n'
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