data_calcium titanate _chemical_name_systematic 'Calcium titanate' _chemical_name_mineral 'Perovskite' _chemical_compound_source ; from Benitoite Gem mine, San Benito Co., California,USA ; _chemical_formula_structural 'Ca (Ti O3)' _chemical_formula_sum 'Ca O3 Ti' _publ_section_title ; A single-crystal infrared spectroscopic and X-ray diffraction study of untwinned San Benito perovskite containing O H groups ; loop_ _publ_author_name 'Beran, A' 'Libowitzky, E' 'Armbruster, T' _journal_name_full 'Canadian Mineralogist' _journal_coden_ASTM CAMIA6 _journal_volume 34 _journal_year 1996 _journal_page_first 803 _journal_page_last 809 _cell_length_a 5.380(1) _cell_length_b 5.440(1) _cell_length_c 7.639(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 223.6 _cell_formula_units_Z 4 _exptl_crystal_density_meas 4.03 _symmetry_space_group_name_H-M 'P b n m' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,1/2+y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,-z' '-x,-y,-z' '1/2+x,1/2-y,1/2+z' 'x,y,1/2-z' '1/2-x,1/2+y,z' loop_ _atom_type_symbol _atom_type_oxidation_number Ti4+ 4.000 Ca2+ 2.000 O2- -2.000 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_calc_flag Ti1 Ti4+ 4 b 0. 0.5 0. 1. 0 d Ca1 Ca2+ 4 c 0.00648(8) 0.0356(1) 0.25 1. 0 d O1 O2- 4 c 0.5711(3) -0.0161(3) 0.25 1. 0 d O2 O2- 8 d 0.2897(2) 0.2888(2) 0.0373(2) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ti1 0.0059(2) .0000(1) .0000(1) 0.0052(2) 0.00025(9) 0.0045(2) Ca1 0.0082(2) 0.0016(2) 0. 0.0083(2) 0. 0.0079(2) O1 0.0082(6) 0.0002(5) 0. 0.0086(7) 0. 0.0045(5) O2 0.0065(4) 0.0020(4) -0.0008(3) 0.0060(4) -0.0010(3) 0.0095(4) _refine_ls_R_factor_all 0.027