data_9837-ICSD
#©2011 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                9837
_audit_creation_date               1980/01/01
_audit_update_record               2010/02/01
_chemical_name_systematic          'Calcium Titanium Silicate Oxide'
_chemical_formula_structural       'Ca Ti (Si O4) O'
_chemical_formula_sum              'Ca1 O5 Si1 Ti1'
_chemical_name_mineral             Titanite
_publ_section_title
;
High-temperature structural study of the P21/A - A2/A phase 
transition in synthetic titanite, Ca Ti Si O5
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1976 61 435 447 AMMIAY
2 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
_publ_author_name                  'Taylor, M.;Brown, G.E.'
_cell_length_a                     7.068(1)
_cell_length_b                     8.714(3)
_cell_length_c                     6.562(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   113.82
_cell_angle_gamma                  90.
_cell_volume                       369.73
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/a 1'
_symmetry_Int_Tables_number        14
_refine_ls_R_factor_all            0.048
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x+1/2, -y+1/2, z'
  2	'-x, -y, -z'
  3	'-x+1/2, y+1/2, -z'
  4	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+	2
O2-	-2
Si4+	4
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
_atom_site_B_iso_or_equiv
Ca1 Ca2+ 4 e 0.2439(6) 0.4184(2) 0.2513(8) 1. 0 1.26(5) 
Ti1 Ti4+ 4 e 0.5124(2) 0.2557(4) 0.7498(4) 1. 0 0.60(4) 
Si1 Si4+ 4 e 0.7494(7) 0.4327(2) 0.2493(9) 1. 0 0.40(5) 
O1 O2- 4 e 0.7497(10) 0.3212(6) 0.7498(15) 1. 0 0.7(1) 
O2 O2- 4 e 0.9095(9) 0.3175(8) 0.4329(13) 1. 0 0.75(15) 
O3 O2- 4 e 0.0870(9) 0.1851(8) 0.0626(12) 1. 0 0.60(14) 
O4 O2- 4 e 0.3813(10) 0.4586(9) 0.6448(13) 1. 0 0.52(14) 
O5 O2- 4 e 0.6178(10) 0.0381(9) 0.8520(13) 1. 0 0.73(15) 

#End of data_9837-ICSD