data_global
_chemical_name_mineral 'Barstowite'
loop_
_publ_author_name
'Steele I M'
'Pluth J J'
'Stanley C J'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 63 
_journal_year 1999
_journal_page_first 901
_journal_page_last 907
_publ_section_title
;
 Crystal structure of barstowite (3PbCl2PbCO3H2O)
;
_database_code_amcsd 0014538
_chemical_compound_source 'Bounds Cliff, St Endellion, Cornwall'
_chemical_formula_sum 'Pb4 Cl6 C O4 H2'
_cell_length_a 4.2023
_cell_length_b 9.2020
_cell_length_c 16.6608
_cell_angle_alpha 90
_cell_angle_beta 91.829
_cell_angle_gamma 90
_cell_volume 643.938
_exptl_crystal_density_diffrn      5.774
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1   0.26090   0.75000   0.04150   0.02730
Pb2   0.25420   0.75000   0.51160   0.02850
Pb3   0.81000   0.50960   0.26820   0.01890
Cl1   0.28920   0.75000   0.21890   0.01870
Cl2   0.76900   0.53090   0.08790   0.02080
Cl3   0.74430   0.75000   0.39570   0.01950
Cl4   0.76180   0.55020   0.58580   0.02140
C   0.41600   0.25000   0.24570   0.01600
O1   0.67500   0.25000   0.28750   0.02100
O2   0.75300   0.75000  -0.06320   0.01900
O3   0.29300   0.37290   0.22290   0.01800
H   0.74920   0.66400  -0.09690 ?
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
Pb1 0.02230 0.03290 0.02660 0.00000 0.00030 0.00000
Pb2 0.02240 0.03360 0.02960 0.00000 0.00100 0.00000
Pb3 0.01870 0.01340 0.02460 -0.00080 -0.00090 -0.00180
Cl1 0.01900 0.01600 0.02100 0.00000 -0.00200 0.00000
Cl2 0.02300 0.02000 0.01900 0.00100 0.00080 0.00140
Cl3 0.02500 0.01700 0.01600 0.00000 0.00100 0.00000
Cl4 0.02400 0.01800 0.02200 0.00300 -0.00370 0.00070
C 0.01300 0.01200 0.02300 0.00000 0.01500 0.00000
O1 0.01400 0.01500 0.03400 0.00000 -0.00500 0.00000
O2 0.02200 0.01700 0.01600 0.00000 -0.00100 0.00000
O3 0.02000 0.01000 0.02400 0.00300 0.00000 0.00200