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
;
_database_code_amcsd 233
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.9614
_cell_length_b 7.9671
_cell_length_c 5.7404
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 226.906
_exptl_crystal_density_diffrn  2.93
_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  0.415  0.7597
C   0.25  0.7622  -0.0862
O1   0.25  0.9225  -0.0962
O2   0.4736  0.681  -0.0862
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  0.0  0.0  0.00023
C   0.00811  0.00868  0.00417  0.0  0.0  -0.00139
O1   0.01521  0.009  0.01436  0.0  0.0  -0.00255
O2   0.00661  0.01351  0.01152  0.0016  -0.00014  -0.00695