data_global _chemical_name_mineral 'Rorisite' loop_ _publ_author_name 'Liebich W' 'Nicollin D' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 33 _journal_year 1977 _journal_page_first 2790 _journal_page_last 2794 _publ_section_title ; Refinement of the PbFCl types BaFI, BaFBr and CaFCl Note: matlockite structure ; _database_code_amcsd 0009601 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca Cl F' _cell_length_a 3.894 _cell_length_b 3.894 _cell_length_c 6.818 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 103.383 _exptl_crystal_density_diffrn 3.037 _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 Ca 0.25000 0.25000 0.19620 0.00340 Cl 0.25000 0.25000 0.64320 0.00700 F 0.75000 0.25000 0.00000 0.00340