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#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/01/2100188.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2100188
loop_
_publ_author_name
'Caspi, El'ad N.'
'Pokroy, Boaz'
'Lee, Peter L.'
'Quintana, John P.'
'Zolotoyabko, Emil'
_publ_section_title
;
 On the structure of aragonite
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              129
_journal_page_last               132
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'O2 Si'
_chemical_formula_weight         60.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   4.91427(12)
_cell_length_b                   4.91427
_cell_length_c                   5.4058(2)
_cell_volume                     113.060(5)
_[local]_cod_data_source_file    lc5015.cif
_[local]_cod_data_source_block   PMCN_SF43P_phase_2
_cod_original_cell_volume        113.059(3)
_cod_database_code               2100188
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z+2/3
3 y-x,-x,+z+1/3
4 +y,+x,-z
5 -x,y-x,-z+2/3
6 x-y,-y,-z+1/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Si1 0.4723 0.0 0.66667 0.00754 Uani 1.0 Si
O1 0.416 0.2658 0.7881 0.01747 Uani 1.0 O
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
Si1 0.0075 0.0095 0.0063 0.00475 -0.002 -0.004
O1 0.026 0.02 0.0124 0.016 -0.003 -0.005
loop_
_atom_type_symbol
Si
O_
_journal_paper_doi 10.1107/S0108768105005240