data_global _chemical_name_mineral 'Grimaldiite' loop_ _publ_author_name 'Christensen A N' 'Hansen P' 'Lehmann M S' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 21 _journal_year 1977 _journal_page_first 325 _journal_page_last 329 _publ_section_title ; Isotope effects in the bonds of alpha-CrOOH and alpha-CrOOD ; _database_code_amcsd 0013343 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Cr O2 D' _cell_length_a 2.985 _cell_length_b 2.985 _cell_length_c 13.48 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 104.018 _exptl_crystal_density_diffrn 4.119 _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 _atom_site_occupancy _atom_site_U_iso_or_equiv Cr 0.00000 0.00000 0.00000 1.00000 0.00317 O 0.00000 0.00000 0.40490 1.00000 0.00317 D 0.00000 0.00000 0.48030 0.50000 0.00317