data_I

_audit_creation_method     Rietica

_chemical_name_systematic

;

_chemical_name_common     Lead sulphate

_chemical_formula_moiety     'Pb S O4'

_chemical_formula_sum     'Pb S O4'

_chemical_formula_weight     287.26

_chemical_melting_point     ?

_symmetry_cell_setting     Monoclinic

_symmetry_space_group_name_H-M     'P 1 21/n 1'

loop_

    _symmetry_equiv_pos_as_xyz

    'x, y, z'

    '-x+1/2, y+1/2, -z+1/2'

    '-x, -y, -z'

    'x+1/2, -y+1/2, z+1/2'

_cell_length_a     6.9282(1) 

_cell_length_b     8.4189(1) 

_cell_length_c     5.3714(1) 

_cell_angle_alpha     90.00

_cell_angle_beta     89.7619(7) 

_cell_angle_gamma     90.00

_cell_formula_units_Z     1

;

_diffrn_ambient_temperature     5

_diffrn_source     'nuclear reactor'          

_diffrn_radiation_type     'ILL instrumnet D2B'

_diffrn_radiation_wavelength      1.594

_pd_meas_number_of_points  5400

_pd_meas_2theta_range_min     8

_pd_meas_2theta_range_max   142.975

_pd_meas_2theta_range_inc     0.025

_pd_proc_2theta_corrected     0.092     

;

loop_

    _atom_site_label

    _atom_site_fract_x

    _atom_site_fract_y

    _atom_site_fract_z

    _atom_site_U_iso_or_equiv

    _atom_site_thermal_displace_type

    _atom_site_type_symbol

    Pb1  .1686(1)  .1893(1)  .7420(2)  .31(1)  Uiso  Pb

    S1  .1836(4)  .4342(3)  .2463(7)  .37(4) Uiso  S

    O1  .0938(2)  .5923(2)  .2398(3)  .71(3) Uiso  O

    O2  .0408(2)  .3055(2)  .2556(3)  .56(3) Uiso  O

    O3  .3086(2)  .4155(3)  .0246(3)  .57(3) Uiso  O

    O4  .3067(2)  .4217(3)  .4727(3)  .45(2) Uiso  O



geom_special_details

;

loop_

    _geom_bond_atom_site_label_1

    _geom_bond_atom_site_label_2

    _geom_bond_distance

    S1 O1  1.470(3)

    S1 O2  1.468(3)

    S1 O3  1.478(4)

    S1 O4  1.492(4)

loop_

    _geom_angle_atom_site_label_1

    _geom_angle_atom_site_label_2

    _geom_angle_atom_site_label_3

    _geom_angle

    O1 S1 O2  112.6(2)

    O1 S1 O3  108.9(2)

    O1 S1 O4  108.1(2)

    O2 S1 O3  108.1(2)

    O2 S1 O4  107.9(2)

    O3 S1 O4  108.3(2)