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#$Date: 2018-01-13 01:26:25 +0200 (Sat, 13 Jan 2018) $
#$Revision: 205135 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/09/2100992.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2100992
loop_
_publ_author_name
'Maslen, E. N.'
'Streltsov, V. A.'
'Streltsova, N. R.'
_publ_section_title
;
 X-ray study of the electron density in calcite, CaCo~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              636
_journal_page_last               641
_journal_paper_doi               10.1107/S0108768193002575
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.09
_chemical_name_mineral           calcite
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        '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                   4.991(2)
_cell_length_b                   4.991(2)
_cell_length_c                   17.062(2)
_cell_volume                     368.1(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.134
_exptl_crystal_density_diffrn    2.709
_exptl_crystal_F_000             300
_cod_data_source_file            as0621.cif
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_database_code               2100992
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z+1/2
5 -x,-x+y,-z+1/2
6 x-y,-y,-z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z+1/2
11 x,x-y,z+1/2
12 -x+y,y,z+1/2
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+5/6
17 -x+2/3,-x+y+1/3,-z+5/6
18 x-y+2/3,-y+1/3,-z+5/6
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+5/6
23 x+2/3,x-y+1/3,z+5/6
24 -x+y+2/3,y+1/3,z+5/6
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+1/6
29 -x+1/3,-x+y+2/3,-z+1/6
30 x-y+1/3,-y+2/3,-z+1/6
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+1/6
35 x+1/3,x-y+2/3,z+1/6
36 -x+y+1/3,y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca .0 .0 .0
C .0 .0 .25
O .25729(19) .0 .25
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C O 1.2841(11)
Ca O 2.3590(10)
O O1b 2.2242(16)
O O2c 3.1887(13)
O O3d 3.2604(17)
O O4e 3.4102(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000132
2 MPOD 1000238
3 MPOD 1000270