data_global _chemical_name_mineral 'Aravaite' loop_ _publ_author_name 'Kruger B' 'Kruger H' 'Galuskin E V' 'Galuskina I O' 'Vapnik Y' 'Olieric V' 'Pauluhn A' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 74 _journal_year 2018 _journal_page_first 492 _journal_page_last 501 _publ_section_title ; Aravaite, Ba2Ca18(SiO4)6(PO4)3(CO3)F3O: modular structure and disorder of a new mineral with single and triple antiperovskite layers ; _database_code_amcsd 0020953 _chemical_compound_source 'Hatrurim Complex, Arad, Israel' _chemical_formula_sum 'Ba3 Ca26.433 Na.567 Si13 P7.4 C2.3 O68.375 F10.375' _cell_length_a 7.12550 _cell_length_b 7.12550 _cell_length_c 66.2902 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2914.813 _exptl_crystal_density_diffrn 3.871 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-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 Ba1 0.00000 0.00000 0.27034 1.00000 0.01400 Ca1 0.49749 0.99499 0.23253 1.00000 0.00660 Ca2 0.98845 0.49422 0.30918 1.00000 0.00860 Ca3 0.48954 0.97909 0.14688 0.93700 0.00580 Na3 0.48954 0.97909 0.14688 0.06300 0.00580 SiT1 0.66670 0.33330 0.19130 1.00000 0.00220 SiT2 0.33330 0.66670 0.34596 1.00000 0.00150 SiT3 0.00000 0.00000 0.21838 1.00000 0.00220 PT4 0.66670 0.33330 0.26572 0.94000 0.00630 PT5p 0.33330 0.66670 0.27450 0.54000 0.00710 CT5c 0.33330 0.66670 0.27450 0.46000 0.00710 O1 0.22230 0.77770 0.28273 0.86500 0.01700 O2 0.33330 0.66670 0.25243 1.00000 0.01200 O3 0.45780 0.91550 0.35310 1.00000 0.01930 O4 0.66670 0.33330 0.28903 1.00000 0.01030 O5 0.54210 0.08420 0.18354 1.00000 0.01010 O6 0.33330 0.66670 0.32173 1.00000 0.01800 O7 0.66670 0.33330 0.21597 1.00000 0.00880 O8 0.74820 0.87410 0.22475 1.00000 0.01110 O9 0.78340 0.21660 0.25706 1.00000 0.01140 O10 0.00000 0.00000 0.19203 1.00000 0.00300 O11 0.33330 0.66670 0.16670 0.53000 0.00200 F1 0.33330 0.66670 0.16670 0.47000 0.00200 F2 0.66670 0.33330 0.33330 1.00000 0.01300 F3 0.33330 0.66670 0.12406 0.99300 0.00820 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 Ba1 0.01420 0.01420 0.01350 0.00711 0.00000 0.00000 Ca1 0.00170 0.00150 0.01640 0.00080 0.00070 0.00140 Ca2 0.00330 0.00280 0.02010 0.00160 0.00100 0.00050 Ca3 0.00230 0.00340 0.01190 0.00170 0.00060 0.00120 Na3 0.00230 0.00340 0.01190 0.00170 0.00060 0.00120 SiT1 0.00030 0.00030 0.00580 0.00020 0.00000 0.00000 SiT3 0.00030 0.00030 0.00580 0.00020 0.00000 0.00000 PT4 0.00690 0.00690 0.00510 0.00350 0.00000 0.00000 O1 0.02200 0.02200 0.01000 0.01300 0.00060 0.00060 O2 0.01400 0.01400 0.00800 0.00720 0.00000 0.00000 O3 0.00650 0.00350 0.04700 0.00170 0.00520 0.01000 O4 0.01300 0.01300 0.00500 0.00660 0.00000 0.00000 O6 0.02100 0.02100 0.01200 0.01040 0.00000 0.00000 O7 0.00900 0.00900 0.00800 0.00460 0.00000 0.00000 O8 0.00230 0.00630 0.02300 0.00110 0.00200 0.00100 O9 0.01290 0.01290 0.01200 0.00920 0.00130 0.00130 F2 0.01600 0.01600 0.00700 0.00790 0.00000 0.00000 F3 0.00800 0.00800 0.00900 0.00380 0.00000 0.00000