data_global _amcsd_formula_title 'Ca2In(PO4)(HPO4)2*H2O' loop_ _publ_author_name 'Tang X' 'Jones A' 'Lachgar A' 'Gross B J' 'Yarger J L' _journal_name_full 'Inorganic Chemistry' _journal_volume 38 _journal_year 1999 _journal_page_first 6032 _journal_page_last 6038 _publ_section_title ; Synthesis, crystal structure, NMR studies, and thermal stability of mixed iron-indium phosphates with quasi-one-dimensional frameworks ; _database_code_amcsd 0012722 _chemical_formula_sum 'Ca2 In P3 O13 H4' _cell_length_a 7.573 _cell_length_b 15.838 _cell_length_c 9.3126 _cell_angle_alpha 90 _cell_angle_beta 113.55 _cell_angle_gamma 90 _cell_volume 1023.934 _exptl_crystal_density_diffrn 3.243 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 Ca 0.27075 0.49214 0.56442 1.00000 0.01420 In 0.25000 0.25000 0.50000 1.00000 0.00816 P1 0.00000 0.40189 0.25000 1.00000 0.00760 P2 0.17460 0.14741 0.15174 1.00000 0.00940 O1 0.03300 0.45590 0.12890 1.00000 0.01840 O2 0.18420 0.34950 0.33740 1.00000 0.01790 O3 0.08270 0.06060 0.12000 1.00000 0.02080 O4 0.26510 0.16100 0.32780 1.00000 0.02140 O5 0.04450 0.21940 0.06220 1.00000 0.01670 O-h6 0.33350 0.13780 0.08290 1.00000 0.01960 Ow7 0.50000 0.59760 0.75000 1.00000 0.02070 H1 0.36000 0.18400 0.06000 1.00000 0.03000 H21 0.60000 0.62600 0.77000 0.50000 0.03000 H22 0.54000 0.62200 0.70000 0.50000 0.02000