data_global _chemical_name_mineral 'Nickellotharmeyerite' loop_ _publ_author_name 'Krause W' 'Bernhardt H J' 'Effenberger H' 'Martin M' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 2001 _journal_year 2001 _journal_page_first 588 _journal_page_last 576 _publ_section_title ; Cobalttsumcorite and nickellotharmeyerite, two new minerals from Schneeberg, Germany: description and crystal structure ; _database_code_amcsd 0014916 _chemical_compound_source 'Schneeberg, Germany' _chemical_formula_sum '(Ca.969 Bi.031) (Ni1.1 Fe.7 Co.2) As2 O10 H3' _cell_length_a 9.040 _cell_length_b 6.229 _cell_length_c 7.397 _cell_angle_alpha 90 _cell_angle_beta 115.32 _cell_angle_gamma 90 _cell_volume 376.512 _exptl_crystal_density_diffrn 4.178 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-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 Ca1 0.00000 0.00000 0.00000 0.96900 0.02260 Bi1 0.00000 0.00000 0.00000 0.03100 0.02260 Ni2 0.25000 0.25000 0.50000 0.55000 0.01520 Fe2 0.25000 0.25000 0.50000 0.35000 0.01520 Co2 0.25000 0.25000 0.50000 0.10000 0.01520 As2 0.91699 0.50000 0.20906 1.00000 0.01470 O2 0.31940 0.00000 0.36620 1.00000 0.01880 O3 0.03540 0.27850 0.24690 1.00000 0.01740 O4 0.24210 0.50000 0.01810 1.00000 0.02560 O-H1 0.34360 0.50000 0.40730 0.50000 0.01740 Wat1 0.34360 0.50000 0.40730 0.50000 0.01740 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 Ca1 0.02560 0.01970 0.02510 0.00000 0.01320 0.00000 Bi1 0.02560 0.01970 0.02510 0.00000 0.01320 0.00000 Ni2 0.01380 0.01310 0.01780 -0.00010 0.00570 -0.00030 Fe2 0.01380 0.01310 0.01780 -0.00010 0.00570 -0.00030 Co2 0.01380 0.01310 0.01780 -0.00010 0.00570 -0.00030 As2 0.01220 0.01460 0.01750 0.00000 0.00650 0.00000 O2 0.02100 0.01400 0.02700 0.00000 0.01600 0.00000 O3 0.01500 0.01700 0.01800 0.00120 0.00510 -0.00110 O4 0.01600 0.03500 0.02000 0.00000 0.00300 0.00000 O-H1 0.01400 0.01600 0.02400 0.00000 0.01000 0.00000 Wat1 0.01400 0.01600 0.02400 0.00000 0.01000 0.00000