 
######################################################################
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
