data_global
_chemical_name_mineral 'Neustadtelite'
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 0002815
_chemical_formula_sum 'Bi1.96 Ca.04 Fe1.5 Co.38 Ni.04 Al.05 Zn.01 Cu.01 As2 O12 H2'
_cell_length_a 4.566
_cell_length_b 6.158
_cell_length_c 8.972
_cell_angle_alpha 95.52
_cell_angle_beta 99.51
_cell_angle_gamma 92.85
_cell_volume 247.095
_exptl_crystal_density_diffrn      5.821
_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
Bi1   0.16150   0.29550   0.40120   0.49000
Ca1   0.16150   0.29550   0.40120   0.01000
Bi2   0.25900   0.32250   0.39340   0.49000
Ca2   0.25900   0.32250   0.39340   0.01000
FeM1   0.00000   0.00000   0.00000   1.00000
FeM2   0.00000   0.50000   0.00000   0.50000
CoM2   0.00000   0.50000   0.00000   0.38000
NiM2   0.00000   0.50000   0.00000   0.04000
AlM2   0.00000   0.50000   0.00000   0.05000
ZnM2   0.00000   0.50000   0.00000   0.01000
CuM2   0.00000   0.50000   0.00000   0.01000
As   0.54620   0.79130   0.21425   1.00000
O1   0.32810   0.56030   0.19630   1.00000
O-H2   0.15310   0.74270   0.89020   1.00000
O3   0.34430   0.00630   0.17640   1.00000
O4   0.22690   0.24220   0.91980   1.00000
O5   0.26990   0.61960   0.53530   1.00000
O6   0.24720   0.14360   0.61330   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
Bi1 0.04040 0.02720 0.02530 0.01530 0.00360 0.00100
Ca1 0.04040 0.02720 0.02530 0.01530 0.00360 0.00100
Bi2 0.03500 0.02470 0.02530 0.01140 0.00310 0.00230
Ca2 0.03500 0.02470 0.02530 0.01140 0.00310 0.00230
FeM1 0.01940 0.01880 0.01910 0.00700 0.00170 0.00180
FeM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
CoM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
NiM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
AlM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
ZnM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
CuM2 0.01710 0.01470 0.01770 0.00540 0.00380 0.00450
As 0.02080 0.01890 0.01960 0.00750 0.00290 0.00310
O1 0.02500 0.02000 0.03200 0.00700 0.00300 0.01100
O-H2 0.02400 0.02200 0.02500 0.00300 -0.00300 0.00700
O3 0.01500 0.02600 0.02800 0.00400 -0.00100 0.00700
O4 0.02800 0.02600 0.01800 0.01300 0.00700 0.00200
O5 0.02600 0.04000 0.02000 0.00500 -0.00400 -0.00800
O6 0.03400 0.04000 0.02500 0.00700 -0.00700 -0.00300