#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017411.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_9017411
loop_
_publ_author_name
'Demichelis, R.'
'Raiteri, P.'
'Gale, J. D.'
'Dovesi, R.'
_publ_section_title
;
 A new structural model for disorder in vaterite from first-principles calculations
;
_journal_name_full               CrystEngComm
_journal_page_first              44
_journal_page_last               47
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.3668
_cell_length_b                   6.5831
_cell_length_c                   8.4282
_cell_formula_units_Z            4
_cell_volume                     242.286
_database_code_amcsd             0019872
_exptl_crystal_density_diffrn    2.744
_cod_data_source_file            inputs/fixed/downloads/14/14768.cif
_cod_data_source_block           14768
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9017411
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.28955 0.98906 0.51457
C 0.22679 0.63243 0.24756
O1 0.98002 0.53149 0.22359
O2 0.31307 0.66026 0.39468
O3 0.11592 0.29549 0.63138
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019872
