data_global _chemical_name_mineral 'Paramelaconite' loop_ _publ_author_name 'O'Keeffe M' 'Bovin J O' _journal_name_full 'American Mineralogist' _journal_volume 63 _journal_year 1978 _journal_page_first 180 _journal_page_last 185 _publ_section_title ; The crystal structure of paramelaconite, Cu4O3 ; _database_code_amcsd 0000614 _chemical_formula_sum 'Cu4 O3' _cell_length_a 5.837 _cell_length_b 5.837 _cell_length_c 9.932 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 338.389 _exptl_crystal_density_diffrn 5.931 _symmetry_space_group_name_H-M 'I 41/a m d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/4-y,3/4-x,1/4+z' '3/4-y,1/4-x,3/4+z' '1/4+y,3/4+x,1/4-z' '3/4+y,1/4+x,3/4-z' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4-y,3/4+x,1/4+z' '3/4-y,1/4+x,3/4+z' '1/2+x,-y,1/2+z' '+x,1/2-y,+z' '1/2-x,y,1/2-z' '-x,1/2+y,-z' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/4+y,1/4+x,3/4+z' '3/4+y,3/4+x,1/4+z' '1/4-y,1/4-x,3/4-z' '3/4-y,3/4-x,1/4-z' '1/4-y,1/4+x,3/4-z' '3/4-y,3/4+x,1/4-z' '1/4+y,1/4-x,3/4+z' '3/4+y,3/4-x,1/4+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' '-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_U_iso_or_equiv Cu1 0.00000 0.00000 0.00000 ? Cu2 0.00000 0.00000 0.50000 ? O1 0.00000 0.25000 0.11730 0.01013 O2 0.00000 0.25000 0.37500 0.00887 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 Cu1 0.01139 0.01605 0.01049 0.00000 0.00000 -0.00675 Cu2 0.00949 0.00656 0.00150 0.00000 0.00000 0.00029