#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/24/4502443.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4502443
loop_
_publ_author_name
'Zolotoyabko, E.'
'Caspi, E. N.'
'Fieramosca, J. S.'
'Von Dreele, R. B.'
'Marin, F.'
'Mor, G.'
'Addadi, L.'
'Weiner, S.'
'Politi, Y.'
_publ_section_title
;
 Differences between Bond Lengths in Biogenic and Geological Calcite
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1207
_journal_paper_doi               10.1021/cg901195t
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.09
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   4.97577(5)
_cell_length_b                   4.97577
_cell_length_c                   16.99207(24)
_cell_volume                     364.332(6)
_pd_block_id                     2009-09-19T15:36|25812_phase3|El'ad_Caspi||
_pd_phase_name                   Calcite
_cod_data_source_file            cg901195t_si_006.cif
_cod_data_source_block           25812_phase_3
_cod_original_cell_volume        364.333(6)
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               4502443
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 y-x,+y,+z+1/2
5 -y,-x,+z+1/2
6 +x,x-y,+z+1/2
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
-4 x-y,-y,-z+1/2
-5 +y,+x,-z+1/2
-6 -x,y-x,-z+1/2
101 +x+1/3,+y+2/3,+z+2/3
102 -y+1/3,x-y+2/3,+z+2/3
103 y-x+1/3,-x+2/3,+z+2/3
104 y-x+1/3,+y+2/3,+z+1/6
105 -y+1/3,-x+2/3,+z+1/6
106 +x+1/3,x-y+2/3,+z+1/6
-101 -x+2/3,-y+1/3,-z+1/3
-102 +y+2/3,y-x+1/3,-z+1/3
-103 x-y+2/3,+x+1/3,-z+1/3
-104 x-y+2/3,-y+1/3,-z+5/6
-105 +y+2/3,+x+1/3,-z+5/6
-106 -x+2/3,y-x+1/3,-z+5/6
201 +x+2/3,+y+1/3,+z+1/3
202 -y+2/3,x-y+1/3,+z+1/3
203 y-x+2/3,-x+1/3,+z+1/3
204 y-x+2/3,+y+1/3,+z+5/6
205 -y+2/3,-x+1/3,+z+5/6
206 +x+2/3,x-y+1/3,+z+5/6
-201 -x+1/3,-y+2/3,-z+2/3
-202 +y+1/3,y-x+2/3,-z+2/3
-203 x-y+1/3,+x+2/3,-z+2/3
-204 x-y+1/3,-y+2/3,-z+1/6
-205 +y+1/3,+x+2/3,-z+1/6
-206 -x+1/3,y-x+2/3,-z+1/6
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ca Ca 0.0 0.0 0.0 1.0 Uani 0.01218 6
C C 0.0 0.0 0.25 1.0 Uani 0.01444 6
O O 0.25790(14) 0.0 0.25 1.0 Uani 0.02222 18
loop_
_atom_type_symbol
_atom_type_number_in_cell
Ca 6.0
C 6.0
O 18.0
loop_
_pd_block_diffractogram_id
2009-09-19T15:36|25812_H_01|El'ad_Caspi|SEPD
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10112
