#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017410.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_9017410
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           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4905
_cell_length_b                   6.3905
_cell_length_c                   4.5026
_cell_formula_units_Z            4
_cell_volume                     244.305
_database_code_amcsd             0019871
_exptl_crystal_density_diffrn    2.721
_cod_data_source_file            inputs/fixed/downloads/14/14767.cif
_cod_data_source_block           14767
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9017410
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,z
1/2-x,1/2+y,1/2+z
-x,-y,z
-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.50000 0.00000 0.50868
C 0.25000 0.14432 0.94400
O1 0.38423 0.16589 0.07718
O2 0.25000 0.10559 0.66336
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019871
