data_16688-ICSD
#©2011 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                16688
_audit_creation_date               1980/01/01
_audit_update_record               2006/04/01
_chemical_name_systematic          'Calcium Titanate'
_chemical_formula_structural       'Ca (Ti O3)'
_chemical_formula_sum              'Ca1 O3 Ti1'
_chemical_name_mineral             Perovskite
_publ_section_title
;
Structure and properties of Ca Ti O3
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica (1,1948-23,1967)' 1957 10 219 226 ACCRA9
2 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
_publ_author_name                  'Kay, H.F.;Bailey, P.C.'
_cell_length_a                     5.3670(1)
_cell_length_b                     7.6438(1)
_cell_length_c                     5.4439(1)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       223.33
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P c m n'
_symmetry_Int_Tables_number        62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-x+1/2, y, z+1/2'
  2	'x, -y+1/2, z'
  3	'x+1/2, y+1/2, -z+1/2'
  4	'-x, -y, -z'
  5	'x+1/2, -y, -z+1/2'
  6	'-x, y+1/2, -z'
  7	'-x+1/2, -y+1/2, z+1/2'
  8	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+	2
O2-	-2
Ti4+	4
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 0.25 0.03 1. 0 
Ti1 Ti4+ 4 b 0.5 0 0 1. 0 
O1 O2- 4 c 0.463 0.25 -.018 1. 0 
O2 O2- 8 d 0.232 -.026 0.232 1. 0 

#End of data_16688-ICSD


