#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/74/9017415.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_9017415
loop_
_publ_author_name
'Demichelis, R.'
'Raiteri, P.'
'Gale, J. D.'
'Dovesi, R.'
_publ_section_title
;
 The multiple structures of vaterite
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2247
_journal_page_last               2251
_journal_volume                  13
_journal_year                    2013
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.48
_cell_angle_gamma                90
_cell_length_a                   12.281
_cell_length_b                   7.142
_cell_length_c                   9.371
_cell_volume                     741.993
_database_code_amcsd             0019868
_exptl_crystal_density_diffrn    2.688
_cod_data_source_file            inputs/fixed/downloads/14/14774.cif
_cod_data_source_block           14774
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9017415
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 0.24000 0.25600 0.00420
Ca2 0.07900 0.25010 0.49810
Ca3 0.92940 0.29480 0.00310
C1 0.19320 0.39340 0.26530
C2 0.80960 0.39560 0.23370
C3 0.49820 0.44930 0.24980
O1 0.11260 0.44870 0.12890
O2 0.90950 0.43600 0.35180
O3 0.19230 0.44350 0.39650
O4 0.79090 0.43220 0.08850
O5 0.54080 0.37990 0.39250
O6 0.45190 0.34650 0.12490
O7 0.27650 0.28340 0.26620
O8 0.72390 0.31570 0.25510
O9 0.00400 0.12870 0.23770
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019868
