data_global _chemical_name_mineral 'Cesanite' loop_ _publ_author_name 'Tazzoli V' _journal_name_full 'Mineralogical Magazine' _journal_volume 47 _journal_year 1983 _journal_page_first 59 _journal_page_last 63 _publ_section_title ; The crystal structure of cesanite, Ca1+xNa4-x(SO4)3(OH)x*(1-x)H2O, a sulphate isotypic of apatite ; _database_code_amcsd 0014476 _chemical_compound_source 'core samples of the Cesano I geothermal well, Cesano area, Latium, Italy' _chemical_formula_sum 'Na3.51 Ca1.49 S3 O12.94 H1.41' _cell_length_a 9.446 _cell_length_b 9.446 _cell_length_c 6.895 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 532.796 _exptl_crystal_density_diffrn 2.774 _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 Na1 0.33330 0.66670 -0.00400 0.96000 0.01988 Ca1 0.33330 0.66670 -0.00400 0.04000 0.01988 Na2 0.99020 0.24410 0.25000 0.47000 0.01241 Ca2 0.99020 0.24410 0.25000 0.41000 0.01241 Na2* 0.31240 0.02060 0.25000 0.06000 0.02140 Ca2* 0.31240 0.02060 0.25000 0.06000 0.02140 S 0.36440 0.39050 0.25000 1.00000 0.01089 O1 0.47210 0.31980 0.25000 1.00000 0.01950 O2 0.46040 0.56920 0.25000 1.00000 0.03597 O3 0.25810 0.33650 0.07850 1.00000 0.03141 Wat 0.00000 0.00000 0.25000 0.47000 0.05041 O-H 0.00000 0.00000 0.25000 0.47000 0.05041 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 Na1 0.02220 0.02220 0.01513 0.01110 0.00000 0.00000 Ca1 0.02220 0.02220 0.01513 0.01110 0.00000 0.00000 Na2 0.00964 0.01625 0.01103 0.00597 0.00000 0.00000 Ca2 0.00964 0.01625 0.01103 0.00597 0.00000 0.00000 S 0.01201 0.01390 0.00960 0.00872 0.00000 0.00000 O1 0.01990 0.02539 0.02220 0.01785 0.00000 0.00000 O2 0.03116 0.01582 0.05905 0.01033 0.00000 0.00000 O3 0.02705 0.05977 0.01789 0.02978 -0.01065 -0.01633 Wat 0.02657 0.02657 0.09859 0.01328 0.00000 0.00000 O-H 0.02657 0.02657 0.09859 0.01328 0.00000 0.00000