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/a 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     8.4187(2) 

_cell_length_b     6.9276(2) 

_cell_length_c     5.3697(2) 

_cell_angle_alpha     90.00

_cell_angle_beta     90.0645(32) 

_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     0.084     

;

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  .1896(2)  .1695(3)  .2561(9)  .59(4)  Uiso  Pb

    S1  .4338(7)  .1800(9)  .7492(32)  .41(9) Uiso  S

    O1  .5915(4)  .0953(4)  .7525(18)  .96(6) Uiso  O

    O2  .3064(5)  .0391(5)  .7643(16)  .79(7) Uiso  O

    O3  .4249(7)  .3157(9)  .9653(9)  .87(9) Uiso  O

    O4  .4130(7)  .3000(8)  .5160(9)  .13(7) Uiso  O

geom_special_details

;

loop_

    _geom_bond_atom_site_label_1

    _geom_bond_atom_site_label_2

    _geom_bond_distance

    S1 O1  1.456(7)

    S1 O2  1.452(7)

    S1 O3  1.496(15)

    S1 O4  1.513(16)

loop_

    _geom_angle_atom_site_label_1

    _geom_angle_atom_site_label_2

    _geom_angle_atom_site_label_3

    _geom_angle

    O1 S1 O2  113.8(4)

    O1 S1 O3  106.9(9)

    O1 S1 O4  109.7(9)

    O2 S1 O3  110.0(9)

    O2 S1 O4  109.3(9)

    O3 S1 O4  106.9(5)