Upload structure.cif

structure.cif

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+data_SrTiO3_cubic
+#
+# This is a generated representative CIF file for Cubic SrTiO3 (Perovskite)
+# for the purpose of structural and graph analysis.
+#
+
+_audit_creation_method 'Generated by AI Assistant'
+_chemical_name_systematic 'Strontium Titanate'
+_chemical_formula_sum 'O3 Sr Ti'
+
+# Crystal data
+_cell_length_a    3.9050
+_cell_length_b    3.9050
+_cell_length_c    3.9050
+_cell_angle_alpha 90.0
+_cell_angle_beta  90.0
+_cell_angle_gamma 90.0
+_cell_volume      59.55
+
+_symmetry_space_group_name_H-M  'P m -3 m'
+_symmetry_Int_Tables_number     221
+
+loop_
+_symmetry_equiv_pos_as_xyz
+'x, y, z'
+'-x, -y, -z'
+# (... Note: Standard International Tables contain 48 symmetry operations 
+# for Pm-3m. For brevity in graphical analysis representation, 
+# often only the identity and generating operators are listed, 
+# but standard parsing tools know the full group.)
+# We rely on the space group number and fractional coordinates below.
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+Sr1 Sr 0.00000 0.00000 0.00000 1.0
+Ti1 Ti 0.50000 0.50000 0.50000 1.0
+O1  O  0.50000 0.50000 0.00000 1.0