###################################################################### data_pbso4-phase # phase info for PbSO4 follows _pd_phase_name PbSO4 _cell_length_a 8.48 _cell_length_b 5.398 _cell_length_c 6.958 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 318.503 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "P n m a" loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2+z 3 x,1/2-y,z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2+x,1/2-y,1/2-z 7 -x,1/2+y,-z 8 1/2+x,y,1/2-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Pb Pb 0.18820 0.25000 0.16700 1.000 Uiso 0.010 4 S S 0.06300 0.25000 0.68600 1.000 Uiso 0.010 4 O1 O -0.09500 0.25000 0.60000 1.000 Uiso 0.010 4 O2 O 0.18100 0.25000 0.54300 1.000 Uiso 0.010 4 O3 O 0.08500 0.02600 0.80600 1.000 Uiso 0.010 8 loop_ _atom_type_symbol _atom_type_number_in_cell O 16 Pb 4 S 4 # Note that Z affects _cell_formula_sum and _weight _cell_formula_units_Z 4 _chemical_formula_sum "O4 Pb S" _chemical_formula_weight 303.26