data_global _chemical_name_mineral 'Butschliite' loop_ _publ_author_name 'Knobloch D' 'Pertlik F' 'Zemann J' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1980 _journal_year 1980 _journal_page_first 230 _journal_page_last 236 _publ_section_title ; Crystal structure refinements of buetschliite and eitelite: a contribution to the stereochemistry of trigonal carbonate minerals Note: synthetic ; _database_code_amcsd 0014764 _chemical_formula_sum 'K2 Ca C2 O6' _cell_length_a 5.387 _cell_length_b 5.387 _cell_length_c 18.16 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 456.395 _exptl_crystal_density_diffrn 2.601 _symmetry_space_group_name_H-M 'R -3 m' 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' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,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 K 0.00000 0.00000 0.20909 Ca 0.00000 0.00000 0.00000 C 0.00000 0.00000 0.58945 O 0.13763 -0.13763 0.58736 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 K 0.01378 0.01378 0.02673 0.00689 0.00000 0.00000 Ca 0.01136 0.01136 0.01169 0.00568 0.00000 0.00000 C 0.01908 0.01908 0.00167 0.00954 0.00000 0.00000 O 0.01610 0.01610 0.03174 0.01081 -0.00043 0.00043