#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common '130GPa' _cell_length_a 3.814730 _cell_length_b 3.814730 _cell_length_c 4.939270 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 62.247368 _space_group_name_H-M_alt 'P 63/m m c' _space_group_IT_number 194 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-y, x-y, z' 'y, -x+y, -z' '-x+y, -x, z' 'x-y, x, -z' '-x, -y, z+1/2' 'x, y, -z+1/2' 'y, -x+y, z+1/2' '-y, x-y, -z+1/2' 'x-y, x, z+1/2' '-x+y, -x, -z+1/2' 'y, x, -z' '-y, -x, z' 'x-y, -y, -z' '-x+y, y, z' '-x, -x+y, -z' 'x, x-y, z' '-y, -x, -z+1/2' 'y, x, z+1/2' '-x+y, y, -z+1/2' 'x-y, -y, z+1/2' 'x, x-y, -z+1/2' '-x, -x+y, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Sr1 1.0 0.333333 0.666667 0.250000 Biso 1.000000 Sr F1 1.0 0.333333 0.666667 0.750000 Biso 1.000000 F Cl1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Cl