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#$Date: 2016-01-26 10:28:56 +0200 (Tue, 26 Jan 2016) $
#$Revision: 175070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/00/5000085.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
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               766
_journal_volume                  56
_journal_year                    1971
_chemical_name_mineral           Aragonite
_chemical_name_systematic        'Calcium carbonate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   4.9614(3)
_cell_length_b                   7.9671(4)
_cell_length_c                   5.7404(4)
_cell_volume                     226.9
_cod_database_code               5000085
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
C4+ 4.000
O2- -2.000