data_2100187
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  129
_journal_page_last  132
loop_
_publ_author_name
  "Caspi, El'ad N."
  'Pokroy, Boaz'
  'Lee, Peter L.'
  'Quintana, John P.'
  'Zolotoyabko, Emil'
_chemical_name_common  aragonite
_chemical_formula_sum  'C Ca O3'
_chemical_formula_weight  100.09
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P m c n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 +x,+y,+z
  2 -x+1/2,+y,+z
  3 +x,-y+1/2,+z+1/2
  4 -x+1/2,-y+1/2,+z+1/2
  -1 -x,-y,-z
  -2 +x+1/2,-y,-z
  -3 -x,+y+1/2,-z+1/2
  -4 +x+1/2,+y+1/2,-z+1/2
_cell_length_a  4.961830(13)
_cell_length_b  7.96914(2)
_cell_length_c  5.742852(15)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  227.0810(10)
_cell_formula_units_Z  4
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  Ca 0.25 0.41502(2)  0.75985(4) 0.00764 Uani 1.0 Ca
  C 0.25 0.76194(12) -0.08240(14) 0.01523 Uani 1.0 C
  O1 0.25 0.92238(8) -0.09453(8) 0.01161 Uani 1.0 O
  O2 0.47499(7) 0.68012(5) -0.08725(7) 0.01035 Uani 1.0 O
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 0.00450(9) 0.00677(9) 0.01166(10) 0.0 0.0 -0.00195(14)
  C 0.0198(6) 0.0210(6) 0.0049(5) 0.0 0.0 -0.0005(5)
  O1 0.0127(4) 0.0033(3)  0.0188(4) 0.0 0.0 0.0037(3)
  O2 0.0004(2)  0.0107(2)  0.0200(3)  0.00669(18) 0.0003(2)  0.0016(2)