data_global _amcsd_formula_title 'Ba1.14 K0.72 S4 V' loop_ _publ_author_name 'Vincent H' 'Anne M' 'Chang A' 'Marcus J' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 61 _journal_year 1986 _journal_page_first 332 _journal_page_last 337 _publ_section_title ; Synthese et structure cristalline de Ba1.14 K.72 V S4 _cod_database_code 1008319 ; _database_code_amcsd 0016234 _chemical_formula_sum 'Ba1.14 K.72 V S4' _cell_length_a 9.158 _cell_length_b 12.144 _cell_length_c 6.729 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 748.364 _exptl_crystal_density_diffrn 3.230 _symmetry_space_group_name_H-M 'P n a 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,1/2+z' '-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba1 0.02618 0.33022 0.25000 1.00000 K1 0.35850 0.59540 0.25600 0.72000 Ba2 0.35850 0.59540 0.25600 0.14000 V1 0.76319 0.57831 0.25480 1.00000 S1 -0.00160 0.59500 0.24680 1.00000 S2 0.19710 0.09210 0.24580 1.00000 S3 0.32910 0.34390 0.00530 1.00000 S4 0.17580 0.84310 -0.00140 1.00000 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 0.01630 0.01580 0.02550 0.00150 0.00550 0.00650 K1 0.02570 0.05530 0.03140 -0.00780 0.00150 0.00320 Ba2 0.02570 0.05530 0.03140 -0.00780 0.00150 0.00320 V1 0.01270 0.01450 0.01570 0.00090 0.00420 0.00330 S1 0.01440 0.02190 0.03220 -0.00290 0.00130 0.00650 S2 0.01960 0.01700 0.03130 0.00390 -0.00080 0.01110 S3 0.01480 0.03440 0.02550 0.00800 0.00060 0.01260 S4 0.04360 0.04570 0.02160 -0.01160 -0.00020 -0.01360