data_global
_chemical_name_mineral 'Dolomite'
loop_
_publ_author_name
'Reeder R J'
'Markgraf S A'
_journal_name_full 'American Mineralogist'
_journal_volume 71 
_journal_year 1986
_journal_page_first 795
_journal_page_last 804
_publ_section_title
;
 High-temperature crystal chemistry of dolomite
 Sample: Rigid-body refinement, Temperature = 24 deg C
;
_database_code_amcsd 0001030
_chemical_formula_sum 'Ca Mg C2 O6'
_cell_length_a 4.8069
_cell_length_b 4.8069
_cell_length_c 16.002
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 320.210
_exptl_crystal_density_diffrn      2.869
_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
Ca   0.00000   0.00000   0.00000
Mg   0.00000   0.00000   0.50000
C   0.00000   0.00000   0.24293
O   0.24790  -0.03550   0.24392
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 0.00966 0.00966 0.00986 0.00483 0.00000 0.00000
Mg 0.00702 0.00702 0.00947 0.00351 0.00000 0.00000
C 0.00737 0.00737 0.00960 0.00369 0.00000 0.00000
O 0.00939 0.01299 0.01518 0.00702 -0.00192 -0.00324