data_global
_chemical_name_mineral 'Orlandiite'
loop_
_publ_author_name
'Demartin F'
'Gramaccioli C M'
'Pilati T'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 41 
_journal_year 2003
_journal_page_first 1147
_journal_page_last 1153
_publ_section_title
;
 The crystal structure of orlandiite, Pb3Cl4(SeO3).H2O, a complex case
 of twinning and disorder
;
_database_code_amcsd 0005881
_chemical_formula_sum 'Pb1.5 Se.5 Cl2 O2 H'
_cell_length_a 8.136
_cell_length_b 8.430
_cell_length_c 9.233
_cell_angle_alpha 62.58
_cell_angle_beta 71.84
_cell_angle_gamma 75.13
_cell_volume 529.293
_exptl_crystal_density_diffrn      5.700
_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
Pb3   0.56890   0.60620   0.75530   0.75000   0.03840
Pb*3   0.56890   0.10480   0.75430   0.25000   0.05490
Se(a)   0.49040   0.86850   0.38600   0.37500   0.01150
Se(b)   0.49260   0.75320   0.38500   0.37500   0.01280
Se*(a)   0.50420   0.64130   0.61780   0.12500   0.02530
Se*(b)   0.51280   0.74430   0.61670   0.12500   0.02180
Pb1   0.11376  -0.00862   0.71741   1.00000   0.02380
Pb2   0.12075   0.48200   0.71678   1.00000   0.02470
Cl1   0.19243   0.09558   0.96161   1.00000   0.02510
Cl2   0.19225   0.60008   0.95409   1.00000   0.02220
Cl3  -0.13721   0.33192   0.65464   1.00000   0.02370
Cl4   0.13242   0.16944   0.34662   1.00000   0.02210
Wat   0.49920   0.75550   0.99670   1.00000   0.06680
O1a   0.67100   0.74150   0.43320   1.00000   0.03620
O2a   0.57420   0.06380   0.33430   0.50000   0.02670
O2b   0.56570   0.56530   0.33470   0.50000   0.01180
O3a   0.36850   0.81440   0.57990   0.50000   0.02390
O3b   0.36610   0.67070   0.57960   0.50000   0.02810
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
Pb3 0.01060 0.07300 0.01490 -0.00040 -0.00210 -0.00770
Pb'3 0.04410 0.08290 0.01730 -0.00360 -0.01800 0.00070
Se(a) 0.01170 0.01050 0.01010 -0.00080 -0.00100 -0.00370
Se(b) 0.00940 0.02170 0.00790 -0.00280 -0.00160 -0.00650
Pb1 0.02200 0.02420 0.02430 -0.00170 -0.00740 -0.00860
Pb2 0.02370 0.02600 0.02490 -0.00090 -0.00780 -0.01090
Cl1 0.02400 0.02740 0.02150 -0.00450 -0.00350 -0.00860
Cl2 0.01610 0.02580 0.01870 -0.00260 0.00030 -0.00720
Cl3 0.02400 0.02120 0.02020 0.00100 -0.00230 -0.00760
Cl4 0.02100 0.02870 0.01910 -0.00810 -0.00600 -0.00870
Wat 0.03500 0.05330 0.13130 -0.01150 0.00000 -0.06330