data_global _chemical_name_mineral 'Henritermierite' loop_ _publ_author_name 'Armbruster T' 'Kohler T' 'Libowitzky E' 'Friedrich A' 'Miletich R' 'Kunz M' 'Medenbach O' 'Gutzmer J' _journal_name_full 'American Mineralogist' _journal_volume 86 _journal_year 2001 _journal_page_first 147 _journal_page_last 158 _publ_section_title ; Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal Mn3+ hydrogarnet, henritermierite Sample: P = 8.6 GPa ; _database_code_amcsd 0002621 _chemical_formula_sum 'Mn2 Ca3 Si1.941 O12 H3.8' _cell_length_a 12.1577 _cell_length_b 12.1577 _cell_length_c 11.6919 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1728.176 _exptl_crystal_density_diffrn 3.693 _symmetry_space_group_name_H-M 'I 41/a c d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/4-y,3/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,1/4-z' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4-y,3/4+x,1/4+z' '3/4-y,1/4+x,3/4+z' '1/2+x,-y,z' '+x,1/2-y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '1/4-y,1/4-x,1/4-z' '3/4-y,3/4-x,3/4-z' '1/4-y,1/4+x,3/4-z' '3/4-y,3/4+x,1/4-z' '1/4+y,1/4-x,3/4+z' '3/4+y,3/4-x,1/4+z' '-x,y,1/2+z' '1/2-x,1/2+y,+z' 'x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 Mn1 0.00000 0.00000 0.00000 1.00000 ? Ca1 0.36427 0.00000 0.25000 1.00000 ? Ca2 0.00000 0.25000 0.12500 1.00000 ? Si1 0.11789 0.00000 0.25000 0.94700 0.00937 O1 0.29942 0.71776 0.09575 1.00000 0.01153 O2 0.15909 0.55218 0.05617 1.00000 0.01089 O3 0.44546 0.35596 0.02735 1.00000 0.00963 Si2 0.50000 0.25000 0.12500 0.04700 0.01013 H3 0.43300 0.35400 0.08000 0.95000 0.06333 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 Mn1 0.00996 0.01116 0.01136 0.00135 -0.00108 0.00065 Ca1 0.01116 0.01288 0.01316 0.00000 0.00000 0.00065 Ca2 0.01288 0.01288 0.01198 -0.00674 0.00000 0.00000