data_global _amcsd_formula_title 'PbFI' loop_ _publ_author_name 'Weil M' 'Kubel F' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 57 _journal_year 2001 _journal_page_first i80 _journal_page_last i81 _publ_section_title ; Matlockite-type PbFI ; _database_code_amcsd 0010361 _chemical_formula_sum 'Pb I F' _cell_length_a 4.2374 _cell_length_b 4.2374 _cell_length_c 8.800 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 158.009 _exptl_crystal_density_diffrn 7.422 _symmetry_space_group_name_H-M 'P 4/n m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-y,1/2-x,z' '1/2+y,1/2+x,-z' '1/2+y,-x,-z' '1/2-y,x,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' 'y,x,z' '-y,-x,-z' '-y,1/2+x,-z' 'y,1/2-x,z' '1/2-x,y,z' '1/2+x,-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pb 0.25000 0.25000 0.16392 0.02250 I 0.25000 0.25000 0.66297 0.01770 F 0.75000 0.25000 0.00000 0.02200 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 Pb 0.01780 0.01780 0.03180 0.00000 0.00000 0.00000 I 0.01470 0.01470 0.02370 0.00000 0.00000 0.00000 F 0.01700 0.01700 0.03200 0.00000 0.00000 0.00000