data_global _chemical_name_mineral 'Legrandite' loop_ _publ_author_name 'McLean W J' 'Anthony J W' 'Finney J J' 'Laughon R B' _journal_name_full 'American Mineralogist' _journal_volume 56 _journal_year 1971 _journal_page_first 1147 _journal_page_last 1154 _publ_section_title ; The crystal structure of legrandite ; _database_code_amcsd 249 _chemical_formula_sum 'As Zn2 O6' _cell_length_a 12.805 _cell_length_b 7.933 _cell_length_c 10.215 _cell_angle_alpha 90.0 _cell_angle_beta 104.388 _cell_angle_gamma 90.0 _cell_volume 1005.115 _exptl_crystal_density_diffrn 3.987 _symmetry_space_group_name_H-M 'P 1 21/c 1' 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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z As1 0.1499 0.0548 0.2202 As2 0.3853 0.4221 0.214 Zn1 0.4031 0.05 0.3896 Zn2 0.2529 0.3314 0.4625 Zn3 0.362 0.8063 0.1282 Zn4 0.01 0.2417 0.4408 O1 0.269 0.955 0.26 O2 0.14 0.159 0.073 O3 0.133 0.188 0.34 O4 0.05 0.913 0.2 O5 0.479 0.95 0.241 O6 0.352 0.344 0.057 O7 0.344 0.29 0.32 O8 0.32 0.608 0.218 O9 0.081 0.534 0.143 O10 0.448 0.663 0.014 O11 0.275 0.578 0.468 O12 0.089 0.731 0.435 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 As1 0.00646 0.00469 0.00405 -0.00038 -0.00012 0.00076 As2 0.00646 0.00481 0.0038 0.00051 0.00063 -0.00139 Zn1 0.01115 0.01089 0.00899 -0.00038 -0.00076 0.00025 Zn2 0.00798 0.01077 0.01013 -0.00089 0.0005 -0.00076 Zn3 0.0133 0.00633 0.00988 0.00051 -0.00063 0.00228 Zn4 0.01153 0.01545 0.01241 -0.00012 0.00266 -0.00089 O1 0.01596 0.01026 0.00836 0.00671 -0.00114 -0.00367 O2 0.01051 0.01051 0.00355 0.00481 -0.00481 -0.00253 O3 0.00164 0.02989 0.00886 -0.00494 0.0 -0.00367 O4 0.01963 0.0114 0.0114 -0.01089 0.00608 -0.00798 O5 0.01266 0.01064 0.01089 -0.00431 0.00507 -0.01039 O6 0.02761 0.01343 -0.00279 -0.00291 0.00595 -0.00988 O7 0.01254 0.00545 0.00785 -0.00215 0.00988 0.01621 O8 0.01697 0.01165 0.01 0.00519 0.00342 0.00279 O9 0.02393 0.0209 0.03002 -0.00203 0.00595 0.01203 O10 0.01076 0.01203 0.0081 0.00595 0.00165 -0.00063 O11 0.02457 0.02216 0.00608 0.00076 0.00899 -0.00291 O12 0.02103 0.03217 0.02698 0.0019 0.00253 0.00025