data_global _chemical_name_mineral 'Pyrophanite' loop_ _publ_author_name 'Liferovich R P' 'Mitchell R H' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 32 _journal_year 2005 _journal_page_first 442 _journal_page_last 449 _publ_section_title ; Rhombohedral ilmenite group nickel titanates with Zn, Mg, and Mn: synthesis and crystal structures ; _database_code_amcsd 0008978 _chemical_formula_sum '(Ni.5 Mn.5) Ti O3' _cell_length_a 5.0855 _cell_length_b 5.0855 _cell_length_c 14.0191 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 313.992 _exptl_crystal_density_diffrn 4.845 _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 _atom_site_U_iso_or_equiv NiA 0.00000 0.00000 0.35540 0.50000 0.00241 MnA 0.00000 0.00000 0.35540 0.50000 0.00241 TiB 0.00000 0.00000 0.14540 1.00000 0.00152 O1 0.31690 0.02470 0.24450 1.00000 0.00380