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 Sample: T = 300 K ; _database_code_amcsd 0013346 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Cr O2 H' _cell_length_a 2.979 _cell_length_b 2.979 _cell_length_c 13.37 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 102.755 _exptl_crystal_density_diffrn 4.121 _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' '-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_U_iso_or_equiv Cr 0.00000 0.00000 0.00000 0.00393 O2 0.00000 0.00000 0.60750 0.00393 O-h1 0.00000 0.00000 0.42460 0.00393 H 0.00000 0.00000 0.49030 0.00393