#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013565.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9013565
loop_
_publ_author_name
'Wang, J.'
'Becker, U.'
_publ_section_title
;
 Structure and carbonate orientation of vaterite (CaCO3)
 Note: Coordinates corrected by Wang, Sept, 2009
;
_journal_name_full               'American Mineralogist'
_journal_page_first              380
_journal_page_last               386
_journal_paper_doi               10.2138/am.2009.2939
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           179
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.290
_cell_length_b                   7.290
_cell_length_c                   25.302
_cell_formula_units_Z            18
_cell_volume                     1164.503
_database_code_amcsd             0004854
_exptl_crystal_density_diffrn    2.569
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9013565
loop_
_space_group_symop_operation_xyz
x,y,z
x,x-y,5/6-z
x-y,x,5/6+z
y,x,2/3-z
-y,x-y,2/3+z
-x+y,y,1/2-z
-x,-y,1/2+z
-x,-x+y,1/3-z
-x+y,-x,1/3+z
-y,-x,1/6-z
y,-x+y,1/6+z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 0.99061 0.00939 0.08333
Ca2 0.69615 0.30385 0.08333
Ca3 0.33860 0.66140 0.08333
C1 0.05054 0.37261 0.99480
C2 0.00000 0.30905 0.66667
O1 0.00000 0.13101 0.66667
O2 0.98950 0.39074 0.62171
O3 0.96481 0.28935 0.94960
O4 0.22645 0.55089 0.99617
O5 0.96346 0.28119 0.03914
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004854
