data_global _chemical_name_mineral 'Cobaltneustadtelite' 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 0002816 _chemical_formula_sum 'Bi1.95 Ca.05 Fe1.63 Co.16 Ni.19 Zn.02 As2 O12 H3' _cell_length_a 9.144 _cell_length_b 6.146 _cell_length_c 9.337 _cell_angle_alpha 83.30 _cell_angle_beta 70.67 _cell_angle_gamma 87.14 _cell_volume 491.733 _exptl_crystal_density_diffrn 5.858 _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 0.09029 0.31050 0.60632 1.00000 Bi1 0.62410 0.29350 0.59930 0.47500 Ca1 0.62410 0.29350 0.59930 0.02500 Bi2 0.56010 0.32580 0.61150 0.47500 Ca2 0.56010 0.32580 0.61150 0.02500 FeM1 0.00000 0.00000 0.00000 1.00000 FeM2 0.00000 0.50000 0.00000 0.63000 CoM2 0.00000 0.50000 0.00000 0.16000 NiM2 0.00000 0.50000 0.00000 0.19000 ZnM2 0.00000 0.50000 0.00000 0.02000 As 0.16660 0.20800 0.21470 1.00000 O1 0.06580 0.44260 0.19520 1.00000 O-H2 0.13180 0.25630 0.88790 1.00000 O3 0.08000 -0.00810 0.18010 1.00000 O4 0.34450 0.24320 0.08320 1.00000 O-H5 0.12960 0.62310 0.46660 0.50000 O5 0.12960 0.62310 0.46660 0.50000 O6 0.18240 0.14270 0.38970 1.00000 FeM1* 0.50000 0.00000 0.00000 1.00000 FeM2* 0.50000 0.50000 0.00000 0.63000 CoM2* 0.50000 0.50000 0.00000 0.16000 NiM2* 0.50000 0.50000 0.00000 0.19000 ZnM2* 0.50000 0.50000 0.00000 0.02000 As* 0.66660 0.20800 0.21470 1.00000 O1* 0.56580 0.44260 0.19520 1.00000 O-H2* 0.63180 0.25630 0.88790 1.00000 O3* 0.58000 -0.00810 0.18010 1.00000 O4* 0.84450 0.24320 0.08320 1.00000 O-H5* 0.62960 0.62310 0.46660 0.50000 O5* 0.62960 0.62310 0.46660 0.50000 O6* 0.68240 0.14270 0.38970 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 0.06240 0.02650 0.02150 -0.01730 -0.01410 -0.00040 Bi1 0.04730 0.03550 0.02730 -0.01480 -0.00940 -0.00340 Ca1 0.04730 0.03550 0.02730 -0.01480 -0.00940 -0.00340 Bi2 0.04260 0.03100 0.02690 -0.00910 -0.01300 -0.00140 Ca2 0.04260 0.03100 0.02690 -0.00910 -0.01300 -0.00140 FeM1 0.01020 0.01770 0.01590 0.00030 -0.00520 -0.00310 FeM2 0.01440 0.01810 0.01930 0.00420 -0.00710 -0.00700 CoM2 0.01440 0.01810 0.01930 0.00420 -0.00710 -0.00700 NiM2 0.01440 0.01810 0.01930 0.00420 -0.00710 -0.00700 ZnM2 0.01440 0.01810 0.01930 0.00420 -0.00710 -0.00700 As 0.01720 0.01860 0.01690 0.00130 -0.00800 -0.00470 O1 0.00900 0.02700 0.01500 0.01200 0.00100 -0.00100 O-H2 0.00400 0.02500 0.01900 0.00300 -0.00100 -0.00500 O3 0.01800 0.01800 0.02700 0.00100 -0.01200 0.00000 O4 0.01900 0.02200 0.02100 0.01000 -0.00900 -0.01600 O-H5 0.00600 0.04000 0.02700 -0.00800 -0.00900 0.01300 O5 0.00600 0.04000 0.02700 -0.00800 -0.00900 0.01300 O6 0.03900 0.05000 0.02700 0.01800 -0.02800 -0.00600 FeM1* 0.01020 0.01770 0.01590 0.00030 -0.00520 -0.00310 FeM2* 0.01440 0.01810 0.01930 0.00420 -0.00710 -0.00700 CoM2* 0.01440 0.01810 0.01930 0.00420 -0.00710 -0.00700 NiM2* 0.01440 0.01810 0.01930 0.00420 -0.00710 -0.00700 ZnM2* 0.01440 0.01810 0.01930 0.00420 -0.00710 -0.00700 As* 0.01720 0.01860 0.01690 0.00130 -0.00800 -0.00470 O1* 0.00900 0.02700 0.01500 0.01200 0.00100 -0.00100 O-H2* 0.00400 0.02500 0.01900 0.00300 -0.00100 -0.00500 O3* 0.01800 0.01800 0.02700 0.00100 -0.01200 0.00000 O4* 0.01900 0.02200 0.02100 0.01000 -0.00900 -0.01600 O-H5* 0.00600 0.04000 0.02700 -0.00800 -0.00900 0.01300 O5* 0.00600 0.04000 0.02700 -0.00800 -0.00900 0.01300 O6* 0.03900 0.05000 0.02700 0.01800 -0.02800 -0.00600