data_global _chemical_name_mineral 'Coralloite' loop_ _publ_author_name 'Callegari A M' 'Boiocchi M' 'Ciriotti M E' 'Balestra C' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 727 _journal_page_last 734 _publ_section_title ; Coralloite, Mn2+Mn3+2(AsO4)2(OH)2*4H2O, a new mixed valence Mn hydrate arsenate: crystal structure and relationships with bermanite and whitmoreite mineral groups ; _database_code_amcsd 0018861 _chemical_compound_source 'Monte Nero mine, Rocchetta Vara, La Spezia, Liguria, Italy' _chemical_formula_sum 'Mn3 As2 O14 H10' _cell_length_a 5.5828 _cell_length_b 9.7660 _cell_length_c 5.5455 _cell_angle_alpha 94.467 _cell_angle_beta 111.348 _cell_angle_gamma 93.850 _cell_volume 279.260 _exptl_crystal_density_diffrn 3.263 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz 'x,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mn3+M1 0.00000 0.00000 0.00000 0.01130 Mn3+M2 0.50060 0.00470 0.49970 0.01070 Mn2+M3 0.16970 0.50460 0.34450 0.01670 As1 0.06430 0.19330 0.51210 0.01090 As2 -0.06610 0.80370 0.48500 0.01210 O1 -0.07340 0.15080 0.18660 0.01140 O2 0.06080 0.84310 0.81240 0.01600 O3 -0.10790 0.10810 0.65690 0.01660 O4 0.11180 0.89120 0.34960 0.01460 O5 0.37480 0.15710 0.63280 0.01640 O6 0.62820 0.85120 0.36680 0.01250 O7 0.04590 0.36310 0.55910 0.01650 O8 -0.08530 0.63760 0.41800 0.02080 O-H1 0.36830 0.06670 0.15560 0.01230 O-H2 0.62370 0.94140 -0.15360 0.01300 Wat1 0.46150 0.37450 0.27080 0.03480 Wat2 0.28160 0.64160 0.10070 0.01870 Wat3 -0.12250 0.41050 -0.04710 0.02410 Wat4 0.49610 0.60110 0.72400 0.03490 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 Mn3+M1 0.00840 0.01460 0.01170 0.00340 0.00440 0.00100 Mn3+M2 0.00810 0.01430 0.01070 0.00370 0.00420 0.00090 Mn2+M3 0.01750 0.01650 0.01930 0.00330 0.01040 0.00220 As1 0.01000 0.01260 0.01200 0.00290 0.00610 0.00140 As2 0.01000 0.01380 0.01410 0.00290 0.00640 0.00120 O1 0.01330 0.01190 0.00840 0.00780 0.00260 -0.00020 O2 0.01280 0.02420 0.01410 0.00660 0.00770 0.00310 O3 0.01380 0.02230 0.01470 -0.00390 0.00800 0.00040 O4 0.01000 0.01720 0.01900 0.00040 0.00800 0.00390 O5 0.01530 0.01560 0.01760 0.00470 0.00540 -0.00120 O6 0.00530 0.02050 0.01010 0.00500 0.00120 -0.00310 O7 0.02610 0.00830 0.02220 0.00250 0.01600 0.00820 O8 0.00830 0.02250 0.03010 0.00400 0.00610 -0.00300 O-H1 0.00780 0.02070 0.00990 0.00150 0.00580 -0.00150 O-H2 0.00770 0.01880 0.01360 0.00320 0.00420 0.00580 Wat1 0.03070 0.03830 0.04920 0.01500 0.02590 0.02080 Wat2 0.01700 0.02040 0.01790 0.00290 0.00530 0.00280 Wat3 0.02200 0.02410 0.02810 0.00210 0.01310 -0.00480 Wat4 0.02980 0.04090 0.03130 -0.00360 0.01030 -0.00120