#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/47/9014701.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_9014701
loop_
_publ_author_name
'Mugnaioli, E.'
'Andrusenko, I.'
'Schuler, T.'
'Loges, N.'
'Dinnebier, R. E.'
'Panthofer, M.'
'Tremel, W.'
'Kolb, U.'
_publ_section_title
;
 Ab-initio-Strukturbestimmung von Vaterit mit automatischer Beugungstomographie
;
_journal_name_full               'Angewandte Chemie'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.1002/ange.201106864
_journal_volume                  124
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.37
_cell_angle_gamma                90
_cell_length_a                   12.170
_cell_length_b                   7.120
_cell_length_c                   9.470
_cell_formula_units_Z            12
_cell_volume                     722.026
_database_code_amcsd             0019138
_exptl_crystal_density_diffrn    2.762
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9014701
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.25000 0.25000 0.00000 0.05100
Ca2 0.07930 0.26310 0.50330 0.03600
C1 0.18370 0.39200 0.26200 0.04800
C2 0.00000 0.94700 0.25000 0.04600
O1 0.09200 0.43400 0.13200 0.09400
O2 0.20000 0.44300 0.39900 0.10100
O3 0.05700 0.85900 0.38310 0.10100
O4 0.27400 0.29200 0.26500 0.06900
O5 0.00000 0.12900 0.25000 0.07100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019138
