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#$Date: 2017-01-10 18:13:36 +0200 (Tue, 10 Jan 2017) $
#$Revision: 190343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/59/2105963.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_2105963
loop_
_publ_author_name
'Pilati, T.'
'Demartin, F.'
'Gramaccioli, C. M.'
_publ_section_title
;
 Lattice-dynamical estimation of atomic displacement parameters in
 carbonates: Calcite and aragonite Ca C O3, dolomite Ca Mg (C O3)2, and
 magnesite Mg C O3
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              515
_journal_page_last               523
_journal_paper_doi               10.1107/S0108768197018181
_journal_volume                  54
_journal_year                    1998
_chemical_formula_structural     'Ca Mg (C O3)2'
_chemical_formula_sum            'C2 Ca Mg O6'
_chemical_name_mineral           Dolomite
_chemical_name_systematic        'Calcium Magnesium Carbonate'
_space_group_IT_number           148
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   4.808(1)
_cell_length_b                   4.808(1)
_cell_length_c                   16.0220(30)
_cell_volume                     320.76(11)
_refine_ls_R_factor_all          0.03
_cod_data_source_file            dangdan8.cif
_cod_data_source_block           dangdan8
_cod_depositor_comments
;
 Moving _atom_site_B_iso_or_equiv data item into the _atom_site loop
 and adding values for this data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-01-10
;
_cod_original_cell_volume        320.76
_cod_original_sg_symbol_H-M      'R -3 H'
_cod_original_formula_sum        'C2 Ca1 Mg1 O6'
_cod_database_code               2105963
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, x, -z'
2 'y, -x+y, -z'
3 '-x, -y, -z'
4 '-x+y, -x, z'
5 '-y, x-y, z'
6 'x, y, z'
7 'x-y+2/3, x+1/3, -z+1/3'
8 'x-y+1/3, x+2/3, -z+2/3'
9 'y+2/3, -x+y+1/3, -z+1/3'
10 'y+1/3, -x+y+2/3, -z+2/3'
11 '-x+2/3, -y+1/3, -z+1/3'
12 '-x+1/3, -y+2/3, -z+2/3'
13 '-x+y+2/3, -x+1/3, z+1/3'
14 '-x+y+1/3, -x+2/3, z+2/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 '-y+1/3, x-y+2/3, z+2/3'
17 'x+2/3, y+1/3, z+1/3'
18 '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
Ca1 Ca2+ 0.0087 0.0087 0.0078 0.00435 0 0
Mg1 Mg2+ 0.0063 0.0063 0.0078 0.00315 0 0
C1 C4+ 0.0070 0.0070 0.0078 0.0035 0 0
O1 O2- 0.0074 0.0123 0.0143 0.0055 -0.0010 -0.0030
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
_atom_site_B_iso_or_equiv
Ca1 Ca2+ 3 a 0 0 0 1. 0 0.66
Mg1 Mg2+ 3 b 0 0 0.5 1. 0 0.54
C1 C4+ 6 c 0 0 0.24297(3) 1. 0 0.58
O1 O2- 18 f 0.24772(8) -.03463(8) 0.24407(2) 1. 0 0.87
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4
Ca2+ 2
Mg2+ 2
O2- -2
