data_global
_chemical_name_mineral 'Brandtite'
loop_
_publ_author_name
'Herwig S'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 44 
_journal_year 2006
_journal_page_first 1181
_journal_page_last 1196
_publ_section_title
;
 The topology of hydrogen bonding in brandtite, collinsite and fairfieldite
;
_database_code_amcsd 0006117
_chemical_compound_source 'Harstig mine, Harstigen, Sweden'
_chemical_formula_sum '(Ca1.9 Pb.1) Mn.88 Mg.1 Fe.01 As2 O10 H4'
_cell_length_a 5.877
_cell_length_b 12.957
_cell_length_c 5.675
_cell_angle_alpha 90
_cell_angle_beta 108.00
_cell_angle_gamma 90
_cell_volume 410.991
_exptl_crystal_density_diffrn      3.734
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-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
CaX   0.56763   0.11965   0.24347   0.95000   0.00950
PbX   0.56763   0.11965   0.24347   0.05000   0.00950
MnM   0.00000   0.00000   0.00000   0.88000   0.00940
MgM   0.00000   0.00000   0.00000   0.10000   0.00940
FeM   0.00000   0.00000   0.00000   0.01000   0.00940
AsT   0.22243   0.12174   0.57383   1.00000   0.00639
O1   0.24450   0.03619   0.35580   1.00000   0.01190
O2   0.28830   0.05599   0.84510   1.00000   0.00940
O3   0.94990   0.17265   0.50220   1.00000   0.01100
O4   0.44040   0.20712   0.57950   1.00000   0.00990
OW   0.80870   0.14270   0.97190   1.00000   0.00990
H1   0.68500   0.15000   0.81100   1.00000   0.03700
H2   0.90700   0.20500   0.98700   1.00000   0.02800
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
CaX 0.00950 0.00910 0.01010 -0.00110 0.00340 -0.00120
PbX 0.00950 0.00910 0.01010 -0.00110 0.00340 -0.00120
MnM 0.00960 0.00890 0.00930 -0.00090 0.00230 -0.00410
MgM 0.00960 0.00890 0.00930 -0.00090 0.00230 -0.00410
FeM 0.00960 0.00890 0.00930 -0.00090 0.00230 -0.00410
AsT 0.00747 0.00533 0.00581 0.00010 0.00123 0.00021
O1 0.01280 0.01200 0.01110 -0.00190 0.00400 -0.00610
O2 0.00960 0.00900 0.00770 0.00000 0.00000 0.00340
O3 0.00840 0.00920 0.01390 0.00340 0.00130 0.00050
O4 0.00980 0.00840 0.01120 -0.00380 0.00280 -0.00100
OW 0.01320 0.00890 0.00670 -0.00200 0.00180 0.00050