#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013801.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_9013801
loop_
_publ_author_name
'Antao, S. M.'
'Hassan, I.'
_publ_section_title
;
 The orthorhombic structure of CaCO3, SrCO3, PbCO3 and BaCO3:
 Linear structural trends
 Note: HRPXRD
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1245
_journal_page_last               1255
_journal_paper_doi               10.3749/canmin.47.5.1245
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source        Spain
_chemical_formula_structural     Ca(Co3)
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Aragonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.96174
_cell_length_b                   7.96918
_cell_length_c                   5.74265
_cell_formula_units_Z            4
_cell_volume                     227.070
_database_code_amcsd             0006302
_exptl_crystal_density_diffrn    2.928
_cod_depositor_comments
;
 Updated the publication author list by removing the 'Aragonite' value.

 Antanas Vaitkus,
 2019-04-09

 Marked entry as being related to an entry in the AMCSD.

 Antanas Vaitkus,
 2019-04-09
;
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9013801
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.25000 0.41508 0.75953 0.00735
C 0.25000 0.76120 -0.08420 0.01070
O1 0.25000 0.92280 -0.09470 0.01070
O2 0.47430 0.68059 -0.08710 0.01070
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006302
