
data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Graf D L'
_journal_name_full "American Mineralogist"
_journal_volume 46
_journal_year 1961
_journal_page_first 1283
_journal_page_last 1316
_publ_section_title
;
Crystallographic tables for the rhombohedral carbonates
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.9900
_cell_length_b 4.9900
_cell_length_c 17.0615
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 367.916
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_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_type_symbol
_atom_type_oxidation_number
Ca 2
C  4
O -2

loop_
_atom_site_type_symbol
_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   0.25780   0.00000   0.25000

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Althoff P L'
_journal_name_full "American Mineralogist"
_journal_volume 62
_journal_year 1977
_journal_page_first 772
_journal_page_last 783
_publ_section_title
;
Structural refinements of dolomite and a magnesian calcite and implications for
dolomite formation in the marine environment
Mg-calcite
;
_chemical_formula_sum '(Ca.9 Mg.1) C O3'
_cell_length_a 4.941
_cell_length_b 4.941
_cell_length_c 16.864
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 356.550
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
Ca   0.00000   0.00000   0.00000   0.90000
Mg   0.00000   0.00000   0.00000   0.10000
C   0.00000   0.00000   0.25000   1.00000
O   0.25830   0.00000   0.25000   1.00000

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Markgraf S A'
'Reeder R J'
_journal_name_full "American Mineralogist"
_journal_volume 70
_journal_year 1985
_journal_page_first 590
_journal_page_last 600
_publ_section_title
;
High-temperature structure refinements of calcite and magnesite
Sample: T = 24 C
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.988
_cell_length_b 4.988
_cell_length_c 17.061
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 367.611
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_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   0.25670   0.00000   0.25000

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Markgraf S A'
'Reeder R J'
_journal_name_full "American Mineralogist"
_journal_volume 70
_journal_year 1985
_journal_page_first 590
_journal_page_last 600
_publ_section_title
;
High-temperature structure refinements of calcite and magnesite
Sample: T = 200 C
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.984
_cell_length_b 4.984
_cell_length_c 17.121
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 368.312
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_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   0.25620   0.00000   0.25000

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Markgraf S A'
'Reeder R J'
_journal_name_full "American Mineralogist"
_journal_volume 70
_journal_year 1985
_journal_page_first 590
_journal_page_last 600
_publ_section_title
;
High-temperature structure refinements of calcite and magnesite
Sample: T = 400 C
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.980
_cell_length_b 4.980
_cell_length_c 17.224
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 369.933
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_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   0.25580   0.00000   0.25000

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Markgraf S A'
'Reeder R J'
_journal_name_full "American Mineralogist"
_journal_volume 70
_journal_year 1985
_journal_page_first 590
_journal_page_last 600
_publ_section_title
;
High-temperature structure refinements of calcite and magnesite
Sample: T = 600 C
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.978
_cell_length_b 4.978
_cell_length_c 17.354
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 372.426
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_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   0.25470   0.00000   0.25000

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Markgraf S A'
'Reeder R J'
_journal_name_full "American Mineralogist"
_journal_volume 70
_journal_year 1985
_journal_page_first 590
_journal_page_last 600
_publ_section_title
;
High-temperature structure refinements of calcite and magnesite
Sample: T = 750 C
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.978
_cell_length_b 4.978
_cell_length_c 17.462
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 374.744
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_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   0.25280   0.00000   0.25000

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Markgraf S A'
'Reeder R J'
_journal_name_full "American Mineralogist"
_journal_volume 70
_journal_year 1985
_journal_page_first 590
_journal_page_last 600
_publ_section_title
;
High-temperature structure refinements of calcite and magnesite
Sample: T = 800 C
Note: B33 of Ca has been altered from the reported value
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.976
_cell_length_b 4.976
_cell_length_c 17.488
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 375.000
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_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   0.25300   0.00000   0.25000

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Paquette J'
'Reeder R J'
_journal_name_full "American Mineralogist"
_journal_volume 75
_journal_year 1990
_journal_page_first 1151
_journal_page_last 1158
_publ_section_title
;
Single-crystal X-ray structure refinements of two biogenic magnesian calcite
crystals
sample LS
;
_chemical_formula_sum '(Ca.936 Mg.064) C O3'
_cell_length_a 4.9673
_cell_length_b 4.9673
_cell_length_c 16.9631
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 362.474
_symmetry_space_group_name_H-M 'R -3 2/c'
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
Ca   0.00000   0.00000   0.00000   0.93600
Mg   0.00000   0.00000   0.00000   0.06400
C   0.00000   0.00000   0.25000   1.00000
O   0.25750   0.00000   0.25000   1.00000

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Paquette J'
'Reeder R J'
_journal_name_full "American Mineralogist"
_journal_volume 75
_journal_year 1990
_journal_page_first 1151
_journal_page_last 1158
_publ_section_title
;
Single-crystal X-ray structure refinements of two biogenic magnesian calcite
crystals
sample LB
;
_chemical_formula_sum '(Ca.871 Mg.129) C O3'
_cell_length_a 4.9382
_cell_length_b 4.9382
_cell_length_c 16.832
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 355.471
_symmetry_space_group_name_H-M 'R -3 2/c'
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
Ca   0.00000   0.00000   0.00000   0.87100
Mg   0.00000   0.00000   0.00000   0.12900
C   0.00000   0.00000   0.25000   1.00000
O   0.25870   0.00000   0.25000   1.00000

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Prencipe M'
'Pascale F'
'Zicovich-Wilson C M'
'Saunders V R'
'Orlando R'
'Dovesi R'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 31
_journal_year 2004
_journal_page_first 559
_journal_page_last 564
_publ_section_title
;
The vibrational spectrum of calcite (CaCO3): an ab initio
quantum-mechanical calculation
Note: Theoretically derived structure
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 5.0492
_cell_length_b 5.0492
_cell_length_c 17.3430
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 382.913
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_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

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Maslen E N'
'Streltsov V A'
'Streltsova N R'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 49
_journal_year 1993
_journal_page_first 636
_journal_page_last 641
_publ_section_title
;
X-ray study of the electron density in calcite, CaCO3
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.991
_cell_length_b 4.991
_cell_length_c 17.062
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 368.074
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_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   0.25730   0.00000   0.25000

data_global
_chemical_name 'Calcite'
loop_
_publ_author_name
'Maslen E N'
'Streltsov V A'
'Streltsova N R'
'Ishizawa N'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 51
_journal_year 1995
_journal_page_first 929
_journal_page_last 939
_publ_section_title
;
Electron density and optical anisotropy in rhombohedral carbonates.
III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.988
_cell_length_b 4.988
_cell_length_c 17.068
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 367.761
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_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_type_symbol
_atom_type_oxidation_number
Ca 2
C  4
O -2

loop_
_atom_site_type_symbol
_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   0.25670   0.00000   0.25000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.00988 0.00988 0.00932 0.00494 0.00000 0.00000
C 0.00834 0.00834 0.01080 0.00417 0.00000 0.00000
O 0.01129 0.02200 0.02020 0.01100 -0.00424 -0.00848
Script completed
Jmol script terminated
