data_global _chemical_name_mineral 'Kutnohorite' loop_ _publ_author_name 'Peacor D R' 'Essene E J' 'Gaines A M' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 319 _journal_page_last 328 _publ_section_title ; Petrologic and crystal-chemical implications of cation order-disorder in kutnahorite (CaMn(CO3)2) Sample: Sterling Hill kutnahorite ; _database_code_amcsd 0001070 _chemical_formula_sum '(Ca.555 Mn.445) C O3' _cell_length_a 4.894 _cell_length_b 4.894 _cell_length_c 16.50 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 342.249 _exptl_crystal_density_diffrn 3.106 _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 _atom_site_occupancy CaA 0.00000 0.00000 0.00000 0.84000 MnA 0.00000 0.00000 0.00000 0.16000 CaB 0.00000 0.00000 0.50000 0.27000 MnB 0.00000 0.00000 0.50000 0.73000 C 0.00000 0.00000 0.24610 1.00000 O 0.25680 0.98500 0.24720 1.00000 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 CaA 0.01092 0.01092 0.01517 0.00546 0.00000 0.00000 MnA 0.01092 0.01092 0.01517 0.00546 0.00000 0.00000 CaB 0.00983 0.00983 0.01517 0.00491 0.00000 0.00000 MnB 0.00983 0.00983 0.01517 0.00491 0.00000 0.00000 C 0.01128 0.01128 0.01793 0.00564 0.00000 0.00000 O 0.01110 0.02220 0.02345 0.01010 -0.00142 -0.00248