data_global
_chemical_name_mineral 'Mottramite'
loop_
_publ_author_name
'Krause W'
'Kolitsch U'
'Bernhardt H J'
'Effenberger H'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 2003 
_journal_year 2003
_journal_page_first 75
_journal_page_last 96
_publ_section_title
;
 Duhamelite discredited
;
_database_code_amcsd 0019267
_chemical_compound_source 'Shaba, Congo'
_chemical_formula_sum 'Pb.43 Bi.36 Ca.19 Cu V O4.93 H.64'
_cell_length_a 7.486
_cell_length_b 9.620
_cell_length_c 5.881
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 423.522
_exptl_crystal_density_diffrn      5.739
_symmetry_space_group_name_H-M 'P n a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,1/2-y,z'
  '1/2-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_occupancy
_atom_site_U_iso_or_equiv
PbA   0.12120   0.18560   0.25000   0.43000   0.02040
BiA   0.12120   0.18560   0.25000   0.36000   0.02040
CaA   0.12120   0.18560   0.25000   0.19000   0.02040
Cu   0.00000   0.50000   0.00000   1.00000   0.01490
V   0.85800   0.17130   0.75000   1.00000   0.01590
O1   0.86600   0.27000   0.50600   1.00000   0.02800
O2   0.03900   0.07000   0.75000   1.00000   0.04400
O3   0.66700   0.05200   0.75000   1.00000   0.02100
O-H   0.65200   0.07300   0.25000   0.64000   0.08600
O-h   0.65200   0.07300   0.25000   0.29000   0.08600
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
PbA 0.01710 0.02610 0.01790 0.00050 0.00000 0.00000
BiA 0.01710 0.02610 0.01790 0.00050 0.00000 0.00000
CaA 0.01710 0.02610 0.01790 0.00050 0.00000 0.00000
Cu 0.01200 0.02500 0.00780 0.00120 0.00090 -0.00060
V 0.01100 0.02600 0.01100 0.00000 0.00000 0.00000
O1 0.04100 0.02600 0.01700 -0.01700 -0.00700 0.00200
O2 0.00800 0.07000 0.06000 0.00800 0.00000 0.00000
O3 0.03100 0.02800 0.00400 -0.00100 0.00000 0.00000
O-H 0.05000 0.16000 0.04000 -0.04000 0.00000 0.00000
O-h 0.05000 0.16000 0.04000 -0.04000 0.00000 0.00000