data_global
_chemical_name_mineral 'Rhodochrosite'
loop_
_publ_author_name
'Maslen E N'
'Streltsov V A'
'Streltsova N R'
'Ishizawa N'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 51 
_journal_year 1995
_journal_page_first 929
_journal_page_last 939
_publ_section_title
;
 Electron density and optical anisotropy in rhombohedral carbonates.
 III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3
 Sample: Synchrotron data
;
_database_code_amcsd 0009891
_chemical_formula_sum 'Mn C O3'
_cell_length_a 4.772
_cell_length_b 4.772
_cell_length_c 15.637
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 308.379
_exptl_crystal_density_diffrn      3.714
_symmetry_space_group_name_H-M 'R -3 c'
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn   0.00000   0.00000   0.00000
C   0.00000   0.00000   0.25000
O   0.26975   0.00000   0.25000
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 0.00944 0.00944 0.01125 0.00472 0.00000 0.00000
C 0.00810 0.00810 0.00990 0.00405 0.00000 0.00000
O 0.00850 0.01170 0.01480 0.00585 -0.00099 -0.00198