data_global _chemical_name_mineral 'Cabalzarite' loop_ _publ_author_name 'Brugger J' 'Meisser N' 'Schenk K' 'Berlepsch P' 'Bonin M' 'Armbruster T' 'Nyfeler D' 'Schmidt S' _journal_name_full 'American Mineralogist' _journal_volume 85 _journal_year 2000 _journal_page_first 1307 _journal_page_last 1314 _publ_section_title ; Description and crystal structure of cabalzarite Ca(Mg,Al,Fe)2(AsO4)2(H2O,OH)2, a new mineral of the tsumcorite group Sample: CABA11.5, Lausanne ; _database_code_amcsd 0002514 _chemical_compound_source 'Falotta, Graubunden, Switzerland' _chemical_formula_sum 'Ca (Mg.784 Al.816 Fe.354 Mn.046) As2 O10 H3' _cell_length_a 8.925 _cell_length_b 6.143 _cell_length_c 7.352 _cell_angle_alpha 90 _cell_angle_beta 115.25 _cell_angle_gamma 90 _cell_volume 364.570 _exptl_crystal_density_diffrn 3.792 _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 CaM1 0.00000 0.00000 0.00000 1.00000 0.00900 MgM2 0.25000 0.25000 0.50000 0.39200 0.00400 AlM2 0.25000 0.25000 0.50000 0.40800 0.00400 FeM2 0.25000 0.25000 0.50000 0.17700 0.00400 MnM2 0.25000 0.25000 0.50000 0.02300 0.00400 As 0.91597 0.50000 0.20844 1.00000 0.00491 Ow1 0.34010 0.50000 0.40890 1.00000 0.01020 O2 0.31680 0.00000 0.36480 1.00000 0.00980 O3 0.03710 0.27710 0.25190 1.00000 0.00840 O4 0.24020 0.50000 0.01870 1.00000 0.01400 H11 0.42780 0.50000 0.47850 0.50000 0.01500 H14 0.33210 0.50000 0.30580 1.00000 0.05200 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 CaM1 0.01060 0.00880 0.01000 0.00000 0.00670 0.00000 MgM2 0.00330 0.00410 0.00380 0.00060 0.00070 -0.00050 AlM2 0.00330 0.00410 0.00380 0.00060 0.00070 -0.00050 FeM2 0.00330 0.00410 0.00380 0.00060 0.00070 -0.00050 MnM2 0.00330 0.00410 0.00380 0.00060 0.00070 -0.00050 As 0.00360 0.00670 0.00490 0.00000 0.00225 0.00000 Ow1 0.00670 0.01820 0.00600 0.00000 0.00310 0.00000 O2 0.00780 0.01330 0.01130 0.00000 0.00710 0.00000 O3 0.00780 0.00750 0.01030 0.00110 0.00390 0.00040 O4 0.00860 0.02400 0.00650 0.00000 0.00010 0.00000