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#$Date: 2025-11-01 14:29:51 +0200 (Sat, 01 Nov 2025) $
#$Revision: 303136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/72/9007286.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_9007286
loop_
_publ_author_name
'Prencipe, M.'
'Pascale, F.'
'Zicovich-Wilson C M'
'Saunders, V. R.'
'Orlando, R.'
'Dovesi, R.'
_publ_section_title
;
 The vibrational spectrum of calcite (CaCO3): an ab initio
 quantum-mechanical calculation
 Note: Theoretically derived structure
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              559
_journal_page_last               564
_journal_paper_doi               10.1007/s00269-004-0418-7
_journal_volume                  31
_journal_year                    2004
_chemical_formula_structural     Ca(CO3)
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Calcite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.0492
_cell_length_b                   5.0492
_cell_length_c                   17.3430
_cell_volume                     382.913
_database_code_amcsd             0008879
_exptl_crystal_density_diffrn    2.604
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9007286
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.00000 0.00000 0.00000
C 0.00000 0.00000 0.25000
O 0.25642 0.00000 0.25000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008879
2 ROD 1000438
3 ROD 1000485
4 ROD 1000490
5 ROD 1000515
6 ROD 1000516
7 ROD 1000528
8 ROD 1000561
9 ROD 1000562
10 ROD 1000566
11 ROD 1000567
12 ROD 3500278
