data_global _amcsd_formula_title 'NaCu2(OH)(SeO4)2(H2O)' loop_ _publ_author_name 'Giester G' 'Zemann J' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 179 _journal_year 1987 _journal_page_first 431 _journal_page_last 442 _publ_section_title ; The crystal structure of the natrochalcite-type compounds (Me+)Cu2(OH)(zO4)2*H2O [Me+ = Na,K,Rb; z = S,Se], with special reference to the hydrogen bonds ; _database_code_amcsd 0010972 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na Cu2 Se2 O10 H3' _cell_length_a 9.063 _cell_length_b 6.303 _cell_length_c 7.678 _cell_angle_alpha 90 _cell_angle_beta 118.45 _cell_angle_gamma 90 _cell_volume 385.631 _exptl_crystal_density_diffrn 4.056 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-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_occupancy Na 0.00000 0.50000 0.50000 1.00000 Cu 0.25000 0.25000 0.00000 1.00000 Se 0.08666 0.00000 0.30139 1.00000 O1 0.18760 0.00000 0.17130 1.00000 O2 0.22540 0.00000 0.53130 1.00000 O3 -0.03290 0.21430 0.24780 1.00000 Wat4 0.15590 0.50000 0.07140 0.50000 O-h4 0.15590 0.50000 0.07140 0.50000 H 0.21100 0.50000 0.19400 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 Na 0.01970 0.02620 0.02510 0.00000 0.00970 0.00000 Cu 0.00840 0.01050 0.01240 0.00030 0.00360 -0.00050 Se 0.00750 0.01060 0.00970 0.00000 0.00350 0.00000 O1 0.01930 0.01550 0.02220 0.00000 0.01540 0.00000 O2 0.01790 0.02510 0.01060 0.00000 0.00060 0.00000 O3 0.01050 0.01290 0.01590 0.00200 0.00340 -0.00030 Wat4 0.00970 0.01280 0.01210 0.00000 0.00550 0.00000 O-h4 0.00970 0.01280 0.01210 0.00000 0.00550 0.00000