data_15198-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                15198
_audit_creation_date               1980/01/01
_audit_update_record               1997/11/10
_chemical_name_systematic          'Calcium Carbonate'
_chemical_formula_structural       'Ca C O3'
_chemical_formula_sum              'C1 Ca1 O3'
_chemical_name_mineral             Aragonite
_publ_section_title
;
Refinement of the crystal structure of aragonite
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1971 56 768 772 AMMIAY
_publ_author_name                  'dal Negro, A.;Ungaretti, L.'
_cell_length_a                     4.9616(2)
_cell_length_b                     7.9705(6)
_cell_length_c                     5.7394(4)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       226.97
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P m c n'
_symmetry_Int_Tables_number        62
_refine_ls_R_factor_all            0.022
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x, -y+1/2, z+1/2'
  2	'-x+1/2, y, z'
  3	'x+1/2, y+1/2, -z+1/2'
  4	'-x, -y, -z'
  5	'-x, y+1/2, -z+1/2'
  6	'x+1/2, -y, -z'
  7	'-x+1/2, -y+1/2, z+1/2'
  8	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+	4
Ca2+	2
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Ca1 Ca2+ 4 c 0.25 0.41501(1) 0.2403(1) 1. 0 
C1 C4+ 4 c 0.25 0.7622(45) 0.0862(10) 1. 0 
O1 O2- 4 c 0.25 0.9225(4) 0.0962(9) 1. 0 
O2 O2- 8 d 0.4736(4) 0.6810(3) 0.0862(5) 1. 0 

#End of data_15198-ICSD


