data_global _chemical_name_mineral 'Piemontite' loop_ _publ_author_name 'Catti M' 'Ferraris G' 'Ivaldi G' _journal_name_full 'American Mineralogist' _journal_volume 73 _journal_year 1988 _journal_page_first 1370 _journal_page_last 1376 _publ_section_title ; Thermal behavior of the crystal structure of strontian piemontite Sample: T = 800 C ; _database_code_amcsd 0001203 _chemical_formula_sum 'Ca1.799 Sr.201 Al1.869 Mn.808 Fe.323 Si3 O13 H' _cell_length_a 8.934 _cell_length_b 5.727 _cell_length_c 10.30 _cell_angle_alpha 90 _cell_angle_beta 115.26 _cell_angle_gamma 90 _cell_volume 476.608 _exptl_crystal_density_diffrn 3.455 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca1 0.76050 0.75000 0.15500 1.00000 Ca2 0.59590 0.75000 0.42080 0.79900 Sr 0.59590 0.75000 0.42080 0.20100 Al1 0.00000 0.00000 0.00000 0.81000 Mn1 0.00000 0.00000 0.00000 0.13600 Fe1 0.00000 0.00000 0.00000 0.05400 Al2 0.00000 0.00000 0.50000 1.00000 Al3 0.29447 0.25000 0.22185 0.05900 Mn3 0.29447 0.25000 0.22185 0.67200 Fe3 0.29447 0.25000 0.22185 0.26900 Si1 0.33900 0.75000 0.04260 1.00000 Si2 0.68510 0.25000 0.27570 1.00000 Si3 0.18410 0.75000 0.31820 1.00000 O1 0.23370 0.98820 0.03580 1.00000 O2 0.30350 0.97800 0.35500 1.00000 O3 0.79490 0.01830 0.34110 1.00000 O4 0.05980 0.25000 0.12950 1.00000 O5 0.04330 0.75000 0.14710 1.00000 O6 0.06560 0.75000 0.40500 1.00000 O7 0.51170 0.75000 0.17390 1.00000 O8 0.52500 0.25000 0.30900 1.00000 O9 0.63010 0.25000 0.10310 1.00000 O-H10 0.08110 0.25000 0.43040 1.00000 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 0.03608 0.02836 0.02862 0.00000 0.02215 0.00000 Ca2 0.02811 0.04900 0.02202 0.00000 0.00988 0.00000 Sr 0.02811 0.04900 0.02202 0.00000 0.00988 0.00000 Al1 0.01415 0.01417 0.01670 -0.00164 0.00644 -0.00138 Mn1 0.01415 0.01417 0.01670 -0.00164 0.00644 -0.00138 Fe1 0.01415 0.01417 0.01670 -0.00164 0.00644 -0.00138 Al2 0.01455 0.01494 0.01846 -0.00075 0.00683 -0.00024 Al3 0.01214 0.02152 0.01934 0.00000 0.00633 0.00000 Mn3 0.01214 0.02152 0.01934 0.00000 0.00633 0.00000 Fe3 0.01214 0.02152 0.01934 0.00000 0.00633 0.00000 Si1 0.01455 0.01633 0.01495 0.00000 0.00759 0.00000 Si2 0.01290 0.01760 0.01495 0.00000 0.00683 0.00000 Si3 0.01290 0.01658 0.01455 0.00000 0.00759 0.00000 O1 0.02176 0.02659 0.03416 0.00391 0.01594 0.00505 O2 0.02381 0.02659 0.02532 -0.00656 0.01136 0.00024 O3 0.02011 0.01899 0.02532 0.00328 0.00301 -0.00024 O4 0.01644 0.02280 0.01517 0.00000 0.00683 0.00000 O5 0.01898 0.02659 0.01517 0.00000 0.00644 0.00000 O6 0.02404 0.02280 0.02405 0.00000 0.01773 0.00000 O7 0.01898 0.03925 0.02150 0.00000 0.00252 0.00000 O8 0.01644 0.05065 0.03416 0.00000 0.01659 0.00000 O9 0.05444 0.06332 0.01899 0.00000 0.02150 0.00000 O-H10 0.02404 0.01392 0.02532 0.00000 0.01643 0.00000