data_global _chemical_name_mineral 'Ellestadite-(Cl)' loop_ _publ_author_name 'Saint-Jean S J' 'Hansen S' _journal_name_full 'Solid State Sciences' _journal_volume 7 _journal_year 2005 _journal_page_first 97 _journal_page_last 102 _publ_section_title ; Nonstoichiometry in chlorellestadite Sample: Stoichiometric ; _database_code_amcsd 0015528 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca5 (Si1.5 S1.5) O12 Cl' _cell_length_a 9.6773 _cell_length_b 9.6773 _cell_length_c 6.8585 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 556.248 _exptl_crystal_density_diffrn 3.093 _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 -0.00510 1.00000 0.02533 Ca2 0.25920 -0.00450 0.25000 1.00000 0.02660 Si 0.40730 0.37380 0.25000 0.50000 0.01646 S 0.40730 0.37380 0.25000 0.50000 0.01646 O1 0.33950 0.49410 0.25000 1.00000 0.02660 O2 0.58590 0.47160 0.25000 1.00000 0.02660 O3 0.34440 0.26250 0.06730 1.00000 0.02660 Cl 0.00000 0.00000 0.45100 0.50000 0.08739