added example notebook for SrTiO3

examples/SrTiO3/MyBaseFileNameCollCode23076.cif

@@ -0,0 +1,125 @@
+
+#(C) 2014 by Fachinformationszentrum Karlsruhe.  All rights reserved.
+data_23076-ICSD
+_database_code_ICSD 23076
+_audit_creation_date 1980-01-01
+_audit_update_record 2006-04-01
+_chemical_name_systematic 'Strontium titanate'
+_chemical_formula_structural 'Sr (Ti O3)'
+_chemical_formula_sum 'O3 Sr1 Ti1'
+_chemical_name_structure_type CaTiO3
+_chemical_name_mineral Tausonite
+_exptl_crystal_density_diffrn 5.12
+_cell_measurement_temperature 298.
+_publ_section_title
+
+;
+High-resolution (direct space) studies of anharmonic motion associated with
+the structural phase transition in Sr Ti O3
+;
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary Ferroelectrics 1978 21 461 462 FEROA8
+loop_
+_publ_author_name
+'Meyer, G.M.'
+'Nelmes, R.J.'
+'Hutton, J.'
+_cell_length_a 3.905(1)
+_cell_length_b 3.905(1)
+_cell_length_c 3.905(1)
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 59.55
+_cell_formula_units_Z 1
+_symmetry_space_group_name_H-M 'P m -3 m'
+_symmetry_Int_Tables_number 221
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'z, y, -x'
+2 'y, x, -z'
+3 'x, z, -y'
+4 'z, x, -y'
+5 'y, z, -x'
+6 'x, y, -z'
+7 'z, -y, x'
+8 'y, -x, z'
+9 'x, -z, y'
+10 'z, -x, y'
+11 'y, -z, x'
+12 'x, -y, z'
+13 '-z, y, x'
+14 '-y, x, z'
+15 '-x, z, y'
+16 '-z, x, y'
+17 '-y, z, x'
+18 '-x, y, z'
+19 '-z, -y, -x'
+20 '-y, -x, -z'
+21 '-x, -z, -y'
+22 '-z, -x, -y'
+23 '-y, -z, -x'
+24 '-x, -y, -z'
+25 '-z, -y, x'
+26 '-y, -x, z'
+27 '-x, -z, y'
+28 '-z, -x, y'
+29 '-y, -z, x'
+30 '-x, -y, z'
+31 '-z, y, -x'
+32 '-y, x, -z'
+33 '-x, z, -y'
+34 '-z, x, -y'
+35 '-y, z, -x'
+36 '-x, y, -z'
+37 'z, -y, -x'
+38 'y, -x, -z'
+39 'x, -z, -y'
+40 'z, -x, -y'
+41 'y, -z, -x'
+42 'x, -y, -z'
+43 'z, y, x'
+44 'y, x, z'
+45 'x, z, y'
+46 'z, x, y'
+47 'y, z, x'
+48 'x, y, z'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Sr2+ 2
+Ti4+ 4
+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_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Sr1 Sr2+ 1 a 0 0 0 0.0052(2) 1. 0
+Ti1 Ti4+ 1 b 0.5 0.5 0.5 0.0040(2) 1. 0
+O1 O2- 3 c 0 0.5 0.5 . 1. 0
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_type_symbol
+_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
+O1 O2- 0.0101(2) 0.0101(2) 0.0039(2) 0 0 0
+#End of TTdata_23076-ICSD