data_global
_chemical_name_mineral 'Kutnohorite'
loop_
_publ_author_name
'Peacor D R'
'Essene E J'
'Gaines A M'
_journal_name_full 'American Mineralogist'
_journal_volume 72 
_journal_year 1987
_journal_page_first 319
_journal_page_last 328
_publ_section_title
;
 Petrologic and crystal-chemical implications of cation order-disorder in
 kutnahorite (CaMn(CO3)2)
 Sample: Bald Knob kutnahorite
 Note: B(1,2) for MnA/CaA has been altered to match symmetry constraints.
 Note: B(1,1) and B(2,2) for CaB/MnB have been corrected.
;
_database_code_amcsd 0001069
_chemical_formula_sum '(Ca.51 Mn.49) C O3'
_cell_length_a 4.8732
_cell_length_b 4.8732
_cell_length_c 16.349
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 336.241
_exptl_crystal_density_diffrn      3.181
_symmetry_space_group_name_H-M 'R -3'
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'
  '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
CaA   0.00000   0.00000   0.00000   0.49000
MnA   0.00000   0.00000   0.00000   0.51000
CaB   0.00000   0.00000   0.50000   0.53000
MnB   0.00000   0.00000   0.50000   0.47000
C   0.00000   0.00000   0.24950   1.00000
O   0.26340   0.99950   0.24960   1.00000
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
CaA 0.01038 0.01038 0.01354 0.00519 0.00000 0.00000
MnA 0.01038 0.01038 0.01354 0.00519 0.00000 0.00000
CaB 0.01011 0.01011 0.01354 0.00505 0.00000 0.00000
MnB 0.01011 0.01011 0.01354 0.00505 0.00000 0.00000
C 0.01101 0.01101 0.01490 0.00550 0.00000 0.00000
O 0.01182 0.02454 0.02573 0.01128 -0.00035 -0.00105