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 = 200 deg C
;
_database_code_amcsd 0001031
_chemical_formula_sum 'Ca Mg C2 O6'
_cell_length_a 4.8104
_cell_length_b 4.8104
_cell_length_c 16.055
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 321.739
_exptl_crystal_density_diffrn      2.855
_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   0.24298
O   0.24690  -0.03610   0.24400
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 0.01380 0.01380 0.01332 0.00690 0.00000 0.00000
Mg 0.00994 0.00994 0.01306 0.00497 0.00000 0.00000
C 0.00995 0.00995 0.01227 0.00498 0.00000 0.00000
O 0.01292 0.01802 0.02089 0.00985 -0.00312 -0.00488