data_global _chemical_name_mineral 'Klajite' loop_ _publ_author_name 'Plasil J' 'Kasatkin A V' 'Skoda R' 'Skacha P' _journal_name_full 'Mineralogical Magazine' _journal_volume 78 _journal_year 2014 _journal_page_first 119 _journal_page_last 129 _publ_section_title ; Klajite, MnCu4(AsO4)2(AsO3OH)2(H2O)10, from Jachymov (Czech Republic): the second world occurrence ; _database_code_amcsd 0020070 _chemical_compound_source 'Sv. Trojice vein, Svornost mine, Jachymov, Czech Republic' _chemical_formula_sum 'Mn.46 Ca.26 Cu3.91 Mg.14 As3.94 Si.06 O26 H22.46' _cell_length_a 6.4298 _cell_length_b 7.9716 _cell_length_c 10.707 _cell_angle_alpha 85.737 _cell_angle_beta 80.944 _cell_angle_gamma 84.982 _cell_volume 538.854 _exptl_crystal_density_diffrn 3.153 _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 _atom_site_U_iso_or_equiv Mn -0.50000 0.50000 0.50000 0.46000 0.02960 Ca -0.50000 0.50000 0.50000 0.22000 0.02960 Cu -0.50000 0.50000 0.50000 0.07000 0.02960 Mg -0.50000 0.50000 0.50000 0.02000 0.02960 Cu1 -0.38930 0.13250 0.06040 0.96000 0.02270 Mg1 -0.38930 0.13250 0.06040 0.03000 0.02270 Ca1 -0.38930 0.13250 0.06040 0.01000 0.02270 Cu2 0.10570 0.57410 0.09520 0.96000 0.02280 Mg2 0.10570 0.57410 0.09520 0.03000 0.02280 Ca2 0.10570 0.57410 0.09520 0.01000 0.02280 As1 0.08670 0.11813 0.12977 1.00000 0.02110 As2 -0.41630 0.51739 0.16079 0.97000 0.02040 Si2 -0.41630 0.51739 0.16079 0.03000 0.02040 O1 -0.46770 0.30920 0.19140 1.00000 0.02300 O2 0.00510 -0.01680 0.24660 1.00000 0.03000 O3 0.13540 0.29720 0.20140 1.00000 0.02800 Wat4 -0.79330 0.40260 0.45290 1.00000 0.04200 Wat5 0.01560 0.65390 0.26560 1.00000 0.03000 O6 -0.39740 0.58900 0.29860 1.00000 0.02600 Wat7 0.58380 0.95270 0.26580 1.00000 0.03000 O8 0.32500 0.06250 0.04630 0.77000 0.01800 O-H8 0.32500 0.06250 0.04630 0.23000 0.01800 O9 0.23750 0.04750 0.43830 1.00000 0.05200 Wat10 -0.32270 0.25710 0.43220 1.00000 0.05400 O11 -0.18600 0.53900 0.06120 1.00000 0.01600 O12 -0.08810 0.17110 0.03000 1.00000 0.01900 O13 -0.60440 0.63140 0.09390 1.00000 0.02200 H1 0.06000 0.32100 0.27700 1.00000 0.03330 H2 0.16460 0.05500 0.37150 1.00000 0.06200 H3 0.14930 0.02300 0.51060 1.00000 0.06200 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 Mn 0.02000 0.02100 0.04700 -0.00190 0.00100 -0.00400 Ca 0.02000 0.02100 0.04700 -0.00190 0.00100 -0.00400 Cu 0.02000 0.02100 0.04700 -0.00190 0.00100 -0.00400 Mg 0.02000 0.02100 0.04700 -0.00190 0.00100 -0.00400 Cu1 0.01000 0.01350 0.04600 -0.00110 -0.00450 -0.01040 Mg1 0.01000 0.01350 0.04600 -0.00110 -0.00450 -0.01040 Ca1 0.01000 0.01350 0.04600 -0.00110 -0.00450 -0.01040 Cu2 0.01140 0.01380 0.04490 -0.00150 -0.00710 -0.00580 Mg2 0.01140 0.01380 0.04490 -0.00150 -0.00710 -0.00580 Ca2 0.01140 0.01380 0.04490 -0.00150 -0.00710 -0.00580 As1 0.01020 0.00940 0.04490 -0.00090 -0.00600 -0.00630 As2 0.00900 0.01160 0.04170 -0.00040 -0.00570 -0.00490 Si2 0.00900 0.01160 0.04170 -0.00040 -0.00570 -0.00490 O2 0.01600 0.01700 0.06100 -0.00600 -0.01200 -0.01300 O3 0.02300 0.01700 0.04100 0.00400 -0.00200 -0.00400 Wat4 0.03700 0.04900 0.04500 -0.00400 -0.01800 -0.01200 Wat5 0.00900 0.01700 0.06400 0.00100 -0.00600 -0.01100 O6 0.02800 0.01900 0.03000 -0.00100 -0.00200 -0.00900 Wat7 0.03800 0.02200 0.03400 -0.00200 -0.01800 -0.00800 O8 0.01000 0.01600 0.03000 0.00100 -0.00700 -0.00700 O-H8 0.01000 0.01600 0.03000 0.00100 -0.00700 -0.00700 O9 0.05200 0.04900 0.05300 -0.01800 -0.00600 0.01900 Wat10 0.04400 0.03500 0.08200 0.00500 -0.01500 -0.00100