data_global _chemical_name_mineral 'Paralstonite' loop_ _publ_author_name 'Effenberger H' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1980 _journal_year 1980 _journal_page_first 353 _journal_page_last 363 _publ_section_title ; Die kristallstruktur des minerals paralstonite, BaCa(CO3)2 ; _database_code_amcsd 0014766 _chemical_compound_source 'Cave-in-Rock District, Illinois, USA' _chemical_formula_sum 'Ba Ca C2 O6' _cell_length_a 8.692 _cell_length_b 8.692 _cell_length_c 6.148 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 402.257 _exptl_crystal_density_diffrn 3.683 _symmetry_space_group_name_H-M 'P 3 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,x,-z' '-y,x-y,z' '-x,-x+y,-z' '-x+y,-x,z' 'x-y,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ba 0.68700 0.00000 0.00000 0.00975 Ca 0.35860 0.00000 0.50000 0.00481 C1 0.33333 0.66667 0.35600 0.01900 C2 0.33333 0.66667 0.81700 0.02280 C3 0.00000 0.00000 0.26700 0.00380 O1 0.19100 0.67700 0.35500 0.02533 O2 0.17300 0.51700 0.82200 0.02913 O3 0.15000 0.00100 0.25500 0.01520 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 Ba 0.01407 0.01062 0.01034 0.01062 0.00012 0.00023 Ca 0.00890 0.00201 0.00230 0.00201 -0.00012 -0.00023