data_global _chemical_name_mineral 'Pahasapaite' loop_ _publ_author_name 'Rouse R C' 'Peacor D R' 'Merlino S' _journal_name_full 'American Mineralogist' _journal_volume 74 _journal_year 1989 _journal_page_first 1195 _journal_page_last 1202 _publ_section_title ; Crystal structure of pahasapaite, a beryllophosphate mineral with a distorted zeolite rho framework ; _database_code_amcsd 0001280 _chemical_compound_source 'Tip Top mine, Custer, South Dakota, USA' _chemical_formula_sum 'Ca1.374 Li2.9 K.3 Na.048 P6 Be6 O33.5 H19' _cell_length_a 13.781 _cell_length_b 13.781 _cell_length_c 13.781 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2617.232 _exptl_crystal_density_diffrn 2.241 _symmetry_space_group_name_H-M 'I 2 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-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' '1/2+z,1/2-x,1/2-y' 'z,x,y' '1/2+z,1/2+x,1/2+y' '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,z,-x' '1/2-y,1/2+z,1/2-x' 'y,z,x' '1/2+y,1/2+z,1/2+x' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,-y,-z' '1/2+x,1/2-y,1/2-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 Ca1 0.36150 0.03570 0.03010 0.22900 Li1 0.36150 0.03570 0.03010 0.15000 K1 0.36150 0.03570 0.03010 0.05000 Na1 0.36150 0.03570 0.03010 0.00800 Li2 0.30130 0.30130 0.30130 1.00000 P 0.27710 0.12400 0.42240 1.00000 Be 0.42070 0.12100 0.26750 1.00000 O1 0.22460 0.21780 0.39140 1.00000 O2 0.37810 0.12450 0.37660 1.00000 O3 0.37910 0.03290 0.20410 1.00000 O4 0.21600 0.03830 0.38890 1.00000 Wat1 0.38510 0.38510 0.38510 1.00000 Wat2 0.47680 0.00000 0.00000 0.50000 Wat3 0.21710 0.10950 0.07140 0.50000 Wat4 0.24590 0.07650 0.05040 0.50000 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 0.05700 0.04200 0.04000 -0.01200 -0.01500 0.01300 Li1 0.05700 0.04200 0.04000 -0.01200 -0.01500 0.01300 K1 0.05700 0.04200 0.04000 -0.01200 -0.01500 0.01300 Na1 0.05700 0.04200 0.04000 -0.01200 -0.01500 0.01300 Li2 0.02400 0.02400 0.02400 0.00200 0.00200 0.00200 P 0.00900 0.00800 0.01000 0.00000 0.00300 0.00000 Be 0.01200 0.00600 0.01100 0.00000 0.00700 0.00000 O1 0.01000 0.01000 0.01600 -0.00200 0.00100 0.00100 O2 0.01200 0.02000 0.01200 0.00300 0.00200 0.00100 O3 0.01600 0.01300 0.01600 0.00100 -0.00400 -0.00100 O4 0.01800 0.01000 0.01600 -0.00100 -0.00400 0.00100 Wat1 0.03900 0.03900 0.03900 -0.00800 -0.00800 -0.00800 Wat2 0.01500 0.03900 0.01000 0.00000 0.00000 0.02300 Wat3 0.03200 0.06900 0.05100 0.00600 0.01900 0.00700 Wat4 0.05800 0.09300 0.09900 0.02600 0.04600 0.03500