data_global _chemical_name_mineral 'Parvo-manganotremolite' loop_ _publ_author_name 'Oberti R' 'Camara F' 'Della Ventura G' 'Iezzi G' 'Benimoff A I' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 526 _journal_page_last 532 _publ_section_title ; Parvo-mangano-edenite, parvo-manganotremolite, and the solid solution between Ca and Mn2+ at the M4 site in amphiboles Sample: 1104 Note: A and B occupancies invented to match formula ; _database_code_amcsd 0004127 _chemical_compound_source 'amphibole, Grenville marble, Arnold open pit, St Lawrence Co, New York, USA' _chemical_formula_sum 'Na.48 K.01 Ca1.13 Mn1.04 Mg4.21 Fe.04 Al.51 Si7.52 O24 H2' _cell_length_a 9.7807 _cell_length_b 18.0548 _cell_length_c 5.2928 _cell_angle_alpha 90 _cell_angle_beta 104.19 _cell_angle_gamma 90 _cell_volume 906.130 _exptl_crystal_density_diffrn 3.040 _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 NaA 0.00000 0.50000 0.00000 0.05000 0.02432 NaAm 0.04300 0.50000 0.10600 0.10500 0.04268 KAm 0.04300 0.50000 0.10600 0.00500 0.04268 NaA2 0.00000 0.47140 0.00000 0.09000 0.02938 CaM4B 0.00000 0.27130 0.50000 0.56500 0.01798 MnM4B 0.00000 0.27130 0.50000 0.41500 0.01798 NaM4B 0.00000 0.27130 0.50000 0.02000 0.01798 MgM1 0.00000 0.08780 0.50000 0.94000 0.00747 Mn2+M1 0.00000 0.08780 0.50000 0.06000 0.00747 MgM2 0.00000 0.17670 0.00000 0.93500 0.00785 Mn2+M2 0.00000 0.17670 0.00000 0.04500 0.00785 Fe2+M2 0.00000 0.17670 0.00000 0.01500 0.00785 Fe3+M2 0.00000 0.17670 0.00000 0.00500 0.00785 MgM3 0.00000 0.00000 0.00000 0.46000 0.00798 AlM3 0.00000 0.00000 0.00000 0.03000 0.00798 SiT1 0.28220 0.08430 0.29230 0.88000 0.00633 AlT1 0.28220 0.08430 0.29230 0.12000 0.00633 SiT2 0.29130 0.17100 0.79950 1.00000 0.00697 O1 0.11150 0.08590 0.21650 1.00000 0.00811 O2 0.12040 0.17200 0.72390 1.00000 0.00874 O3 0.11030 0.00000 0.71470 1.00000 0.00823 O4 0.36910 0.24770 0.78300 1.00000 0.01305 O5 0.34820 0.13490 0.09300 1.00000 0.01254 O6 0.34550 0.11690 0.58800 1.00000 0.01292 O7 0.34070 0.00000 0.27830 1.00000 0.01292 H 0.20400 0.00000 0.76800 1.00000 0.02609 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 NaAm 0.04191 0.03633 0.06176 0.00000 0.03599 0.00000 KAm 0.04191 0.03633 0.06176 0.00000 0.03599 0.00000 NaA2 0.02460 0.01817 0.06016 0.00000 0.03845 0.00000 CaM4B 0.01275 0.02807 0.01494 0.00000 0.00715 0.00000 MnM4B 0.01275 0.02807 0.01494 0.00000 0.00715 0.00000 NaM4B 0.01275 0.02807 0.01494 0.00000 0.00715 0.00000 MgM1 0.00774 0.00661 0.00787 0.00000 0.00123 0.00000 Mn2+M1 0.00774 0.00661 0.00787 0.00000 0.00123 0.00000 MgM2 0.00774 0.00661 0.00867 0.00000 0.00123 0.00000 Mn2+M2 0.00774 0.00661 0.00867 0.00000 0.00123 0.00000 Fe2+M2 0.00774 0.00661 0.00867 0.00000 0.00123 0.00000 Fe3+M2 0.00774 0.00661 0.00867 0.00000 0.00123 0.00000 MgM3 0.00774 0.00661 0.00867 0.00000 0.00074 0.00000 AlM3 0.00774 0.00661 0.00867 0.00000 0.00074 0.00000 SiT1 0.00547 0.00495 0.00787 -0.00087 0.00000 -0.00047 AlT1 0.00547 0.00495 0.00787 -0.00087 0.00000 -0.00047 SiT2 0.00592 0.00661 0.00747 -0.00173 0.00000 0.00047 O1 0.00638 0.00826 0.00827 0.00000 -0.00025 0.00047 O2 0.00729 0.00826 0.01014 0.00000 0.00148 0.00000 O3 0.00729 0.00661 0.01000 0.00000 0.00049 0.00000 O4 0.01321 0.00991 0.01427 -0.00434 -0.00025 0.00094 O5 0.00820 0.01651 0.01174 0.00000 0.00025 0.00516 O6 0.00774 0.01651 0.01334 0.00000 0.00049 -0.00516 O7 0.00911 0.00661 0.02148 0.00000 0.00099 0.00000