data_global _amcsd_formula_title 'CaBa2(HPO4)2(H2PO4)2' loop_ _publ_author_name 'Toumi M' 'Chabchoub S' 'Smiri-Dogguy L' 'Laligant Y' _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_volume 34 _journal_year 1997 _journal_page_first 1249 _journal_page_last 1257 _publ_section_title ; Ab-initio powder structure determination of CaBa2(HPO4)2(H2PO4)2: a new phosphate with a M(T$-Phi4)4 chain structure _cod_database_code 1000440 ; _database_code_amcsd 0012618 _chemical_formula_sum 'Ba2 Ca P4 O16' _cell_length_a 12.3872 _cell_length_b 10.2046 _cell_length_c 5.4946 _cell_angle_alpha 90 _cell_angle_beta 100.767 _cell_angle_gamma 90 _cell_volume 682.325 _exptl_crystal_density_diffrn 3.381 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba1 0.32360 0.15590 0.14220 Ca1 0.50000 0.50000 0.00000 P1 0.05080 0.30630 0.75810 P2 0.20190 -0.00820 0.58320 O1 0.17530 0.31030 0.81560 O2 0.02430 0.26160 0.48220 O3 0.21800 0.83830 0.50660 O4 0.00610 0.46040 0.72890 O5 0.31400 0.06690 0.62330 O6 0.12390 0.05160 0.34520 O7 0.00340 0.23530 -0.04970 O8 0.15430 -0.00890 0.81780