#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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
_chemical_name 'Aragonite'
loop_
_publ_author_name
'de Villiers J P R'
_journal_name_full "American Mineralogist"
_journal_volume 56
_journal_year 1971
_journal_page_first 758
_journal_page_last 767
_publ_section_title
;
 Crystal structures of aragonite, strontianite, and witherite
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.9614
_cell_length_b 7.9671
_cell_length_c 5.7404
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 226.906
_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   0.41500   0.75970
C   0.25000   0.76220  -0.08620
O1   0.25000   0.92250  -0.09620
O2   0.47360   0.68100  -0.08620