data_global
_chemical_name_mineral 'Aragonite'
loop_
_publ_author_name
'Dal Negro A'
'Ungaretti L'
_journal_name_full 'American Mineralogist'
_journal_volume 56
_journal_year 1971
_journal_page_first 768
_journal_page_last 772
_publ_section_title
;
 Refinement of the crystal structure of aragonite
;
_database_code_amcsd 236
_chemical_compound_source 'Vertaizon-Alvernia, France'
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.9616
_cell_length_b 7.9705
_cell_length_c 5.7394
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 226.973
_exptl_crystal_density_diffrn  2.929
_symmetry_space_group_name_H-M 'P m c n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.25  0.4151  0.2403
C   0.25  0.7627  0.085
O1   0.25  0.9231  0.0952
O2   0.4729  0.6801  0.087
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   0.00828  0.00913  0.00796  0.0  0.0  -0.00035
C   0.01061  0.01141  0.00846  0.0  0.0  0.00138
O1   0.0185  0.01243  0.01647  0.0  0.0  0.0025
O2   0.01062  0.01778  0.017  0.00247  0.00099  -0.0006