data_global _chemical_name_mineral 'Dioptase' loop_ _publ_author_name 'Ribbe P H' 'Gibbs G V' 'Hamil M' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 807 _journal_page_last 811 _publ_section_title ; A refinement of the structure of dioptase, Cu6[Si6O18]*6H2O ; _database_code_amcsd 0000587 _chemical_compound_source 'Reneville, Congo' _chemical_formula_sum 'Cu Si O4 H2' _cell_length_a 14.566 _cell_length_b 14.566 _cell_length_c 7.778 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1429.154 _exptl_crystal_density_diffrn 3.297 _symmetry_space_group_name_H-M 'R -3' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu 0.40646 0.40251 0.06300 Si 0.17563 0.21741 0.04130 O1 0.07147 0.18088 -0.08270 O2 0.28070 0.29949 -0.06410 O3 0.15994 0.26776 0.21390 OW 0.14217 0.18201 0.57850 H1 0.14600 0.10600 0.55900 H2 0.10900 0.16200 0.68000 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 Cu 0.00298 0.00476 0.00447 -0.00040 -0.00139 -0.00219 Si 0.00411 0.00363 0.00362 0.00242 -0.00015 0.00020 O1 0.00709 0.01040 0.00837 0.00548 0.00035 -0.00050 O2 0.00443 0.00701 0.00441 0.00113 -0.00020 -0.00129 O3 0.00661 0.01080 0.00435 0.00645 -0.00293 -0.00418 OW 0.02451 0.02265 0.01437 0.01572 0.00263 -0.00447 H1 0.01225 0.01225 0.01229 0.00613 0.00000 0.00000 H2 0.01677 0.01677 0.01680 0.00838 0.00000 0.00000