data_global
_chemical_name_mineral 'Aragonite'
loop_
_publ_author_name
'de Villiers J P R'
_journal_name_full "American Mineralogist"
_journal_volume 56 
_journal_year 1971
_journal_page_first 758
_journal_page_last 767
_publ_section_title
;
 Crystal structures of aragonite, strontianite, and witherite
;
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.9614
_cell_length_b 7.9671
_cell_length_c 5.7404
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 226.906
_exptl_crystal_density_diffrn      2.930
_symmetry_space_group_name_H-M 'P m c n'
loop_
_symmetry_equiv_pos_as_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   0.25000   0.41500   0.75970
C   0.25000   0.76220  -0.08620
O1   0.25000   0.92250  -0.09620
O2   0.47360   0.68100  -0.08620
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 0.00773 0.00675 0.01052 0.00000 0.00000 0.00023
C 0.00811 0.00868 0.00417 0.00000 0.00000 -0.00139
O1 0.01521 0.00900 0.01436 0.00000 0.00000 -0.00255
O2 0.00661 0.01351 0.01152 0.00160 -0.00014 -0.00695

