data_global _chemical_name_mineral 'Fluorellestadite' loop_ _publ_author_name 'Pajares I' 'De la Torre A G' 'Martinez-Ramirez S' 'Puertas F' 'Blanco-Varela M T' 'Aranda M A G' _journal_name_full 'Powder Diffraction' _journal_volume 17 _journal_year 2002 _journal_page_first 281 _journal_page_last 286 _publ_section_title ; Quantitative analysis of mineralized white Portland clinkers: The structure of fluorellestadite ; _database_code_amcsd 0015322 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca5 (Si1.5 S1.5) O12 F' _cell_length_a 9.44174 _cell_length_b 9.44174 _cell_length_c 6.93964 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 535.762 _exptl_crystal_density_diffrn 3.109 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' 'y,-x+y,-z' '-y,x-y,z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x-y,x,-z' '-x+y,-x,z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x,-y,-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 Ca1 0.33333 0.66667 0.00160 1.00000 0.03100 Ca2 0.23990 0.99200 0.25000 1.00000 0.02200 Si 0.39610 0.36840 0.25000 0.50000 0.01200 S 0.39610 0.36840 0.25000 0.50000 0.01200 O1 0.32340 0.48460 0.25000 1.00000 0.01400 O2 0.58650 0.46830 0.25000 1.00000 0.01800 O3 0.33850 0.25680 0.07090 1.00000 0.02200 F 0.00000 0.00000 0.25000 1.00000 0.02600