data_global _chemical_name_mineral 'Moraesite' loop_ _publ_author_name 'Merlino S' 'Pasero M' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 201 _journal_year 1992 _journal_page_first 253 _journal_page_last 262 _publ_section_title ; Crystal chemistry of beryllophosphates: The crystal structure of moraesite, Be2(PO4)(OH)*4H2O ; _database_code_amcsd 0011025 _chemical_compound_source 'Humaita, Brazil' _chemical_formula_sum 'Be2 P O9 H9' _cell_length_a 8.553 _cell_length_b 12.319 _cell_length_c 7.155 _cell_angle_alpha 90 _cell_angle_beta 97.93 _cell_angle_gamma 90 _cell_volume 746.673 _exptl_crystal_density_diffrn 1.797 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Be 0.62300 0.62500 0.62400 0.02400 P 0.50000 0.57530 0.25000 0.01400 O1 0.62300 0.50640 0.17600 0.01700 O2 0.57800 0.65170 0.40400 0.02700 O-H4 0.50000 0.68500 0.75000 0.03700 Wat3 0.80500 0.66240 0.69600 0.03800 Wat5 0.39800 0.09100 0.05200 0.06000 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 Be 0.03800 0.02870 0.00650 0.00400 0.00730 0.00270 P 0.01430 0.01320 0.01410 0.00000 0.00120 0.00000 O1 0.01050 0.02120 0.01890 0.00560 0.00290 0.00180 O2 0.03310 0.02320 0.02420 -0.00860 0.00690 0.00350 O-H4 0.04600 0.02770 0.04020 0.00000 0.01600 0.00000 Wat3 0.03190 0.03670 0.04230 -0.01060 -0.00120 -0.00230 Wat5 0.05060 0.07040 0.05810 -0.00040 0.00260 0.02160