#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000085.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_5000085
_chemical_name_systematic          'Calcium carbonate'
_chemical_name_mineral             'Aragonite'
_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                 766
_cell_length_a                     4.9614(3)
_cell_length_b                     7.9671(4)
_cell_length_c                     5.7404(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       226.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P m c n'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,-y,-z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,y,z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  C4+    4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ca1   Ca2+   4 c 0.25 0.4150(1) 0.7597(3) 1.  0 d
  C1    C4+    4 c 0.25 0.7622(4) -0.0862(10) 1.  0 d
  O1    O2-    4 c 0.25 0.9225(4) -0.0962(9) 1.  0 d
  O2    O2-    8 d 0.4736(4) 0.6810(3) -0.0862(5) 1.  0 d