data_global
_chemical_name_mineral 'Thorneite'
loop_
_publ_author_name
'Kampf A R'
'Housley R M'
'Marty J'
_journal_name_full 'American Mineralogist'
_journal_volume 95 
_journal_year 2010
_journal_page_first 1548
_journal_page_last 1553
_publ_section_title
;
 Lead-tellurium oxysalts from Otto Mountain near Baker, California: III.
 Thorneite, Pb6(Te6+2O10)(CO3)Cl2(H2O), the first mineral with
 edge-sharing octahedral tellurate dimers
;
_database_code_amcsd 0017719
_chemical_compound_source 'Otto Mountain, Baker, California'
_chemical_formula_sum 'Pb6 Te2 C Cl1.5 O14.5 H2.5'
_cell_length_a 21.305
_cell_length_b 11.059
_cell_length_c 7.564
_cell_angle_alpha 90
_cell_angle_beta 101.112
_cell_angle_gamma 90
_cell_volume 1748.758
_exptl_crystal_density_diffrn      6.830
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Pb1   0.63753   0.09635   0.15303   1.00000   0.01860
Pb2   0.69515   0.41296   0.96922   1.00000   0.02200
Pb3   0.55264   0.24366   0.52254   1.00000   0.02830
Te   0.78842   0.30010   0.36271   1.00000   0.01340
C   0.50000   0.98220   0.25000   1.00000   0.02500
Cl   0.58840   0.39330   0.16820   0.75000   0.05700
O-H   0.58840   0.39330   0.16820   0.25000   0.05700
O1   0.50000   0.09900   0.25000   1.00000   0.05200
O2   0.54870   0.92650   0.21830   1.00000   0.04400
O3   0.78150   0.45260   0.24790   1.00000   0.02600
O4   0.64510   0.27170   0.73670   1.00000   0.02000
O5   0.72690   0.23380   0.16540   1.00000   0.01600
O6   0.64350   0.13810   0.45340   1.00000   0.01400
O7   0.72010   0.34600   0.49370   1.00000   0.01200
Owat   0.50000   0.39100   0.75000   1.00000   0.08900
H   0.52500   0.44200   0.82900   1.00000   0.08000
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 0.01390 0.02410 0.01650 0.00150 -0.00050 -0.00120
Pb2 0.02180 0.02330 0.01950 -0.00200 0.00070 -0.00210
Pb3 0.01770 0.03760 0.02790 0.00560 0.00060 -0.00470
Te 0.01140 0.01600 0.01280 -0.00300 0.00240 -0.00080
C 0.02800 0.01700 0.02500 0.00000 -0.01000 0.00000
Cl 0.03200 0.08000 0.05900 0.00600 0.00900 -0.00200
O-H 0.03200 0.08000 0.05900 0.00600 0.00900 -0.00200
O1 0.03400 0.03300 0.07900 0.00000 -0.01500 0.00000
O2 0.02200 0.04900 0.06300 0.00100 0.01300 -0.00900
O3 0.02400 0.02800 0.02100 -0.01100 -0.00600 0.00800
O4 0.01600 0.02800 0.01600 -0.00800 0.00300 -0.01200
O5 0.01300 0.01900 0.01400 -0.00400 -0.00400 0.00400
O6 0.00800 0.02500 0.01000 -0.00100 0.00300 -0.00200
O7 0.01100 0.01300 0.01400 0.00200 0.00800 -0.00300
Owat 0.09500 0.09400 0.08100 0.00000 0.02200 0.00000