data_global
_chemical_name_mineral 'Medenbachite'
loop_
_publ_author_name
'Krause W'
'Bernhardt H J'
'McCammon C A'
'Effenberger H'
_journal_name_full 'American Mineralogist'
_journal_volume 87 
_journal_year 2002
_journal_page_first 726
_journal_page_last 738
_publ_section_title
;
 Neustadtelite and cobaltneustadtelite, the Fe- and Co- analogues of medenbachite
;
_database_code_amcsd 0002817
_chemical_formula_sum 'Bi2 Fe Cu As2 O12 H3'
_cell_length_a 9.162
_cell_length_b 6.178
_cell_length_c 9.341
_cell_angle_alpha 83.50
_cell_angle_beta 71.04
_cell_angle_gamma 85.15
_cell_volume 496.185
_exptl_crystal_density_diffrn      5.905
_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
Bi12   0.09222   0.31150   0.60890   1.00000
Bi1   0.63610   0.28920   0.59860   0.50000
Bi2   0.55200   0.33080   0.61680   0.50000
FeM1   0.00000   0.00000   0.00000   1.00000
CuM2   0.00000   0.50000   0.00000   1.00000
As   0.16100   0.19950   0.21800   1.00000
O1   0.06000   0.43600   0.19820   1.00000
O-H2   0.12440   0.25400   0.90000   1.00000
O3   0.07650  -0.01200   0.18440   1.00000
O4   0.33650   0.23000   0.08300   1.00000
O-H5   0.13220   0.61800   0.45910   0.50000
O5   0.13220   0.61800   0.45910   0.50000
O6   0.18300   0.14200   0.39040   1.00000
FeM1*   0.50000   0.00000   0.00000   1.00000
CuM2*   0.50000   0.50000   0.00000   1.00000
As*   0.66100   0.19950   0.21800   1.00000
O1*   0.56000   0.43600   0.19820   1.00000
O-H2*   0.62440   0.25400   0.90000   1.00000
O3*   0.57650  -0.01200   0.18440   1.00000
O4*   0.83650   0.23000   0.08300   1.00000
O-H5*   0.63220   0.61800   0.45910   0.50000
O5*   0.63220   0.61800   0.45910   0.50000
O6*   0.68300   0.14200   0.39040   1.00000
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
Bi12 0.03080 0.01600 0.01170 -0.00150 -0.00660 -0.00160
Bi1 0.05000 0.04800 0.03200 -0.00800 -0.01100 0.00200
Bi2 0.05300 0.03900 0.02900 -0.00300 -0.01100 -0.00500
FeM1 0.02400 0.02700 0.02100 0.00000 -0.00800 -0.00200
CuM2 0.02700 0.02200 0.02500 0.00400 -0.01000 -0.00600
As 0.03020 0.02650 0.02040 0.00110 -0.00940 -0.00350
O1 0.01600 0.02900 0.03300 -0.00100 -0.01000 -0.00500
O-H2 0.02600 0.03700 0.02100 -0.00300 -0.01300 -0.00600
O3 0.03600 0.02200 0.03500 0.00800 -0.02300 -0.00800
O4 0.04700 0.03600 0.01600 0.02000 -0.00800 -0.01300
O-H5 0.03300 0.03700 0.04000 -0.00600 -0.02100 0.00100
O5 0.03300 0.03700 0.04000 -0.00600 -0.02100 0.00100
O6 0.03100 0.04400 0.01700 0.00300 -0.00500 -0.00400
FeM1* 0.02400 0.02700 0.02100 0.00000 -0.00800 -0.00200
CuM2* 0.02700 0.02200 0.02500 0.00400 -0.01000 -0.00600
As* 0.03020 0.02650 0.02040 0.00110 -0.00940 -0.00350
O1* 0.01600 0.02900 0.03300 -0.00100 -0.01000 -0.00500
O-H2* 0.02600 0.03700 0.02100 -0.00300 -0.01300 -0.00600
O3* 0.03600 0.02200 0.03500 0.00800 -0.02300 -0.00800
O4* 0.04700 0.03600 0.01600 0.02000 -0.00800 -0.01300
O-H5* 0.03300 0.03700 0.04000 -0.00600 -0.02100 0.00100
O5* 0.03300 0.03700 0.04000 -0.00600 -0.02100 0.00100
O6* 0.03100 0.04400 0.01700 0.00300 -0.00500 -0.00400