data_global
_chemical_name_mineral 'Dolomite'
loop_
_publ_author_name
'Antao S M'
'Mulder W H'
'Hassan I'
'Crichton W A'
'Parise J B'
_journal_name_full 'American Mineralogist'
_journal_volume 89 
_journal_year 2004
_journal_page_first 1142
_journal_page_last 1147
_publ_section_title
;
 Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
 aragonite+magnesite - dolomite reaction boundary
 Sample: P = 3 GPa, T = 630 K
;
_database_code_amcsd 0003599
_chemical_formula_sum '(Ca.5 Mg.5) C O3'
_cell_length_a 4.7924
_cell_length_b 4.7924
_cell_length_c 15.8119
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 314.500
_exptl_crystal_density_diffrn      2.921
_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
_atom_site_U_iso_or_equiv
Ca   0.00000   0.00000   0.00000   0.99500   0.04210
Mg   0.00000   0.00000   0.00000   0.00500   0.04210
Mg   0.00000   0.00000   0.50000   0.99500   0.04210
Ca   0.00000   0.00000   0.50000   0.00500   0.04210
C   0.00000   0.00000   0.23090   1.00000   0.02000
O   0.25180  -0.04470   0.24370   1.00000   0.01950