data_global
_chemical_name_mineral 'Rhodocrosite'
loop_
_publ_author_name
'Merlini M'
'Hanfland M'
'Gemmi M'
_journal_name_full 'American Mineralogist'
_journal_volume 100 
_journal_year 2015
_journal_page_first 2625
_journal_page_last 2629
_publ_section_title
;
 The MnCO3-II high-pressure polymorph of rhodocrosite
 Note: Sample run2-p22
 Note: P = 19.78 GPa
;
_database_code_amcsd 0020379
_chemical_compound_source 'Sardegna, Italy'
_chemical_formula_sum '(Mn.96 Ca.04) C O3'
_cell_length_a 4.6641
_cell_length_b 4.6641
_cell_length_c 14.341
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 270.175
_exptl_crystal_density_diffrn      4.217
_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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mn1   0.00000   0.00000   0.00000   0.96000   0.01180
Ca1   0.00000   0.00000   0.00000   0.04000   0.01180
C1   0.00000   0.00000   0.25000   1.00000   0.00900
O1   0.27310   0.00000   0.25000   1.00000   0.01100
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
Mn1 0.01120 0.01120 0.01300 0.00560 0.00000 0.00000
Ca1 0.01120 0.01120 0.01300 0.00560 0.00000 0.00000
O1 0.01270 0.01800 0.00500 0.00880 -0.00020 0.00000