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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/13/2101387.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_2101387
loop_
_publ_author_name
'Maslen, E. N.'
'Streltsov, V. A.'
'Streltsova, N. R.'
'Ishizawa, N.'
_publ_section_title
;
 Electron density and optical anisotropy in rhombohedral carbonates.
 III. Synchrotron X-ray studies of CaCO₃, MgCO₃ and MnCO₃
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              929
_journal_page_last               939
_journal_paper_doi               10.1107/S0108768195006434
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C Mn O3'
_chemical_formula_weight         114.95
_chemical_name_mineral           Rhodochrosite
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   '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                   4.7730(10)
_cell_length_b                   4.7730(10)
_cell_length_c                   15.6420(10)
_cell_volume                     308.60(10)
_database_code_amcsd             0009892
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    5.86
_exptl_crystal_density_diffrn    3.711
_exptl_crystal_F_000             330
_cod_data_source_file            as0682.cif
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_original_formula_sum        'C1 Mn1 O3'
_cod_database_code               2101387
loop_
_space_group_symop_operation_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_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
Mn 0.00777(6) 0.00777(6) 0.00966(9) 0.00389 0.00000 0.00000
C 0.0064(2) 0.0064(2) 0.0074(4) 0.00320 0.00000 0.00000
O 0.0068(2) 0.0103(2) 0.0123(3) 0.00501 -0.0009(1) -0.00180
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn .0 .0 .0
C .0 .0 .25
O .26950(10) .0 .25
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009892
