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: T = 293 K ; _database_code_amcsd 0002620 _chemical_formula_sum '(Mn1.934 Al.066) Ca3 Si2.047 O11.964 H3.8' _cell_length_a 12.489 _cell_length_b 12.489 _cell_length_c 11.909 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1857.508 _exptl_crystal_density_diffrn 3.440 _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 0.96700 ? Al1 0.00000 0.00000 0.00000 0.03300 ? Ca1 0.36180 0.00000 0.25000 1.00000 ? Ca2 0.00000 0.25000 0.12500 1.00000 ? Si1 0.11599 0.00000 0.25000 1.00000 ? O1 0.29485 0.71842 0.09651 1.00000 ? O2 0.15990 0.55480 0.05381 1.00000 ? O3 0.44271 0.36023 0.02146 0.94700 ? Si2 0.50000 0.25000 0.12500 0.04700 0.00760 H3 0.43300 0.35400 0.08000 0.95000 0.05826 O3a 0.45600 0.34600 0.03600 0.04400 0.01001 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 0.00571 0.00572 0.00478 0.00100 -0.00063 -0.00075 Al1 0.00571 0.00572 0.00478 0.00100 -0.00063 -0.00075 Ca1 0.00605 0.00740 0.00775 0.00000 0.00000 -0.00111 Ca2 0.00918 0.00918 0.00720 -0.00300 0.00000 0.00000 Si1 0.00450 0.00570 0.00460 0.00000 0.00000 -0.00035 O1 0.00940 0.00700 0.00560 -0.00090 0.00030 -0.00110 O2 0.00710 0.00850 0.00740 -0.00180 0.00080 0.00120 O3 0.00930 0.00710 0.00830 -0.00140 0.00220 -0.00070