data_global _chemical_name_mineral 'Prehnite' loop_ _publ_author_name 'Detrie T A' 'Ross N L' 'Angel R J' 'Gatta G D' _journal_name_full 'European Journal of Mineralogy' _journal_volume 21 _journal_year 2009 _journal_page_first 561 _journal_page_last 570 _publ_section_title ; Equation of state and structure of prehnite to 9.8 GPa Note: P = 0.0001 GPa ; _database_code_amcsd 0007288 _chemical_compound_source 'N'Chwaning II mine, Kuruman, South Africa' _chemical_formula_sum 'Ca2 Al2 Si3 O12 H2' _cell_length_a 4.6248 _cell_length_b 5.4825 _cell_length_c 18.475 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 468.442 _exptl_crystal_density_diffrn 2.924 _symmetry_space_group_name_H-M 'P n c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2+z' 'x,1/2-y,1/2-z' 'x,y,-z' '-x,-y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-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 Ca 0.00000 0.50000 0.09860 1.00000 0.01300 Al 0.00000 0.00000 0.00000 1.00000 0.00800 SiT1 0.50000 0.00000 0.12010 1.00000 0.00700 AlT2 0.19180 0.75000 0.25000 0.50000 0.00600 SiT2 0.19180 0.75000 0.25000 0.50000 0.00600 O1 -0.75140 0.13230 0.07080 1.00000 0.00800 O2 -0.36880 0.21480 0.17140 1.00000 0.01100 O3 0.00000 0.50000 0.22700 1.00000 0.01800 O-H -0.20600 0.29850 0.00000 1.00000 0.00900