data_global
_chemical_name_mineral 'Pattersonite'
loop_
_publ_author_name
'Kolitsch U'
'Bernhardt H-J'
'Krause W'
'Blass G'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 20 
_journal_year 2008
_journal_page_first 281
_journal_page_last 288
_publ_section_title
;
 Pattersonite, PbFe3(PO4)2(OH)4[(H2O)0.5(OH)0.5]2, a new supergene phosphate
 mineral: description and crystal structure
;
_database_code_amcsd 0007260
_chemical_compound_source 'Grube Vereinigung, near Eisenbach, Taunus, Hesse, Germany'
_chemical_formula_sum 'Pb Fe3 P2 O14 H7'
_cell_length_a 5.309
_cell_length_b 7.211
_cell_length_c 7.349
_cell_angle_alpha 87.74
_cell_angle_beta 86.38
_cell_angle_gamma 71.40
_cell_volume 266.061
_exptl_crystal_density_diffrn      4.167
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Pb   0.50000   0.50000   0.50000   1.00000   0.01253
Fe1   0.00000   0.00000   0.00000   1.00000   0.01700
Fe2   0.00000   0.00000   0.50000   1.00000   0.02300
Fe3   0.50000   0.50000   0.00000   1.00000   0.01480
P   0.05030   0.35430   0.22440   1.00000   0.02180
O1   0.15480   0.19120   0.08630   1.00000   0.02120
O2  -0.22590   0.49350   0.18060   1.00000   0.02710
O3   0.25450   0.46550   0.21970   1.00000   0.02020
O4   0.01990   0.27050   0.41710   1.00000   0.02700
O-H5   0.11340   0.05300   0.74020   1.00000   0.01950
O-H6   0.36060   0.78890   0.03310   1.00000   0.01960
Wat7  -0.38800   0.13090   0.58140   0.50000   0.04100
O-H7  -0.38800   0.13090   0.58140   0.50000   0.04100
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.01250 0.01150 0.01170 -0.00119 -0.00072 -0.00024
Fe1 0.01090 0.03090 0.01260 -0.01080 0.00400 -0.01290
Fe2 0.03640 0.03820 0.00870 -0.03290 0.00720 -0.00570
Fe3 0.00850 0.02880 0.00960 -0.00910 0.00110 -0.00640
P 0.01450 0.04320 0.01550 -0.02010 0.00820 -0.01590