#------------------------------------------------------------------------------
#$Date: 2018-01-28 01:22:39 +0100 (dom 28 de ene de 2018) $
#$Revision: 205805 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/88/1548825.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_1548825
loop_
_publ_author_name
'Zhao, Qing'
'Kulik, Heather J.'
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U.
;
_journal_name_full               'Journal of chemical theory and computation'
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_year                    2018
_chemical_formula_structural     'Co (C O3)'
_chemical_formula_sum            'C Co O3'
_chemical_name_mineral           Sphaerocobaltite
_chemical_name_structure_type    Calcite-CaCO3(hR10)
_chemical_name_systematic        'Cobalt carbonate'
_space_group_IT_number           167
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             1986-12-03
_audit_update_record             1999-01-19
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.6618(5)
_cell_length_b                   4.6618(5)
_cell_length_c                   14.963(2)
_cell_volume                     281.62(6)
_exptl_crystal_density_diffrn    4.21
_refine_ls_R_factor_all          0.04
_cod_data_source_file            CoCO3.cif
_cod_data_source_block           61066-ICSD
_cod_original_cell_volume        281.62
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_original_formula_sum        'C1 Co1 O3'
_cod_database_code               1548825
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+2/3, -x+y+1/3, -z+5/6'
15 'y+2/3, x+1/3, -z+5/6'
16 'x-y+2/3, x+1/3, -z+1/3'
17 'y+2/3, -x+y+1/3, -z+1/3'
18 '-x+2/3, -y+1/3, -z+1/3'
19 '-x+y+2/3, y+1/3, z+5/6'
20 'x+2/3, x-y+1/3, z+5/6'
21 '-y+2/3, -x+1/3, z+5/6'
22 '-x+y+2/3, -x+1/3, z+1/3'
23 '-y+2/3, x-y+1/3, z+1/3'
24 'x+2/3, y+1/3, z+1/3'
25 'x-y+1/3, -y+2/3, -z+1/6'
26 '-x+1/3, -x+y+2/3, -z+1/6'
27 'y+1/3, x+2/3, -z+1/6'
28 'x-y+1/3, x+2/3, -z+2/3'
29 'y+1/3, -x+y+2/3, -z+2/3'
30 '-x+1/3, -y+2/3, -z+2/3'
31 '-x+y+1/3, y+2/3, z+1/6'
32 'x+1/3, x-y+2/3, z+1/6'
33 '-y+1/3, -x+2/3, z+1/6'
34 '-x+y+1/3, -x+2/3, z+2/3'
35 '-y+1/3, x-y+2/3, z+2/3'
36 'x+1/3, y+2/3, z+2/3'
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Co1 Co2+ 0.0057(2) 0.0057(2) 0.0069(2) 0.0028(1) 0 0
C1 C4+ 0.0057(7) 0.0057(7) 0.0059(9) 0.0028(4) 0 0
O1 O2- 0.0064(5) 0.0042(12) 0.0094(5) 0.0021(6) -.0010(3) -.0020(6)
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
Co1 Co2+ 6 b 0 0 0 1. 0
C1 C4+ 6 a 0 0 0.25 1. 0
O1 O2- 18 e 0.2766(4) 0 0.25 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2
C4+ 4
O2- -2
loop_
_citation_id
_citation_year
_citation_page_first
_citation_page_last
primary 1986 4 5
