data_global
_chemical_name_mineral 'Dolomite'
loop_
_publ_author_name
'Effenberger H'
'Mereiter K'
'Zemann J'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 156 
_journal_year 1981
_journal_page_first 233
_journal_page_last 243
_publ_section_title
;
 Crystal structure refinements of magnesite, calcite, rhodochrosite, siderite,
 smithsonite, and dolomite, with discussion of some aspects of the
 stereochemistry of calcite type carbonates
;
_database_code_amcsd 0020832
_chemical_compound_source 'Pberdorf, Styria, Austria'
_chemical_formula_sum 'Ca (Mg.94 Fe.05 Mn.01) C2 O6'
_cell_length_a 4.812
_cell_length_b 4.812
_cell_length_c 16.020
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 321.251
_exptl_crystal_density_diffrn      2.889
_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
Ca   0.00000   0.00000   0.00000   1.00000
Mg   0.00000   0.00000   0.50000   0.94000
Fe   0.00000   0.00000   0.50000   0.05000
Mn   0.00000   0.00000   0.50000   0.01000
C   0.00000   0.00000   0.24287   1.00000
O   0.24802  -0.03471   0.24401   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
Ca 0.00846 0.00846 0.00804 0.00423 0.00000 0.00000
Mg 0.00414 0.00414 0.00582 0.00207 0.00000 0.00000
Fe 0.00414 0.00414 0.00582 0.00207 0.00000 0.00000
Mn 0.00414 0.00414 0.00582 0.00207 0.00000 0.00000
C 0.00655 0.00655 0.00763 0.00328 0.00000 0.00000
O 0.00782 0.01130 0.01359 0.00634 -0.00208 -0.00324