data_16710-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                16710
_audit_creation_date               1980/01/01
_audit_update_record               1997/11/10
_chemical_name_systematic          'Calcium Carbonate'
_chemical_formula_structural       'Ca C O3'
_chemical_formula_sum              'C1 Ca1 O3'
_chemical_name_mineral             Calcite
_publ_section_title
;
Interatomic Distances and Thermal Anisotropy in Sodium Nitrate 
Calcite
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica (1,1948-23,1967)' 1957 10 567 570 ACCRA9
_publ_author_name                  'Sass, R.L.;Vidale, R.;Donohue, J.'
_cell_length_a                     4.989
_cell_length_b                     4.989
_cell_length_c                     17.062
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       367.78
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R -3 c H'
_symmetry_Int_Tables_number        167
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x-y, -y, -z+1/2'
  2	'-x, -x+y, -z+1/2'
  3	'y, x, -z+1/2'
  4	'x-y, x, -z'
  5	'y, -x+y, -z'
  6	'-x, -y, -z'
  7	'-x+y, y, z+1/2'
  8	'x, x-y, z+1/2'
  9	'-y, -x, z+1/2'
 10	'-x+y, -x, z'
 11	'-y, x-y, z'
 12	'x, y, z'
 13	'x-y+2/3, -y+1/3, -z+5/6'
 14	'x-y+1/3, -y+2/3, -z+1/6'
 15	'-x+2/3, -x+y+1/3, -z+5/6'
 16	'-x+1/3, -x+y+2/3, -z+1/6'
 17	'y+2/3, x+1/3, -z+5/6'
 18	'y+1/3, x+2/3, -z+1/6'
 19	'x-y+2/3, x+1/3, -z+1/3'
 20	'x-y+1/3, x+2/3, -z+2/3'
 21	'y+2/3, -x+y+1/3, -z+1/3'
 22	'y+1/3, -x+y+2/3, -z+2/3'
 23	'-x+2/3, -y+1/3, -z+1/3'
 24	'-x+1/3, -y+2/3, -z+2/3'
 25	'-x+y+2/3, y+1/3, z+5/6'
 26	'-x+y+1/3, y+2/3, z+1/6'
 27	'x+2/3, x-y+1/3, z+5/6'
 28	'x+1/3, x-y+2/3, z+1/6'
 29	'-y+2/3, -x+1/3, z+5/6'
 30	'-y+1/3, -x+2/3, z+1/6'
 31	'-x+y+2/3, -x+1/3, z+1/3'
 32	'-x+y+1/3, -x+2/3, z+2/3'
 33	'-y+2/3, x-y+1/3, z+1/3'
 34	'-y+1/3, x-y+2/3, z+2/3'
 35	'x+2/3, y+1/3, z+1/3'
 36	'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+	4
Ca2+	2
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Ca1 Ca2+ 6 b 0 0 0 1. 0 
C1 C4+ 6 a 0 0 0.25 1. 0 
O1 O2- 18 e 0.2593(8) 0 0.25 1. 0 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
O1 O2- 0.006 0.014 0.0006 0.007 0 0
#End of data_16710-ICSD


