data_global _chemical_name_mineral 'Tuite' loop_ _publ_author_name 'Thompson R M' 'Xie X' 'Zhai S' 'Downs R T' 'Yang H' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 1585 _journal_page_last 1592 _publ_section_title ; A comparison of the Ca3(PO4)2 and CaSiO3 systems, with a new structure refinement of tuite synthesized at 15 GPa and 1300 deg C ; _database_code_amcsd 0020245 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca3 P2 O8' _cell_length_a 5.2522 _cell_length_b 5.2522 _cell_length_c 18.690 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 446.501 _exptl_crystal_density_diffrn 3.461 _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_U_iso_or_equiv Ca1 0.00000 0.00000 0.00000 0.01285 Ca2 0.00000 0.00000 0.20359 0.01001 P 0.00000 0.00000 0.40508 0.00603 O1 0.00000 0.00000 0.32372 0.01510 O2 0.17371 0.34742 0.09950 0.01140 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 Ca1 0.01640 0.01640 0.00590 0.00818 0.00000 0.00000 Ca2 0.01160 0.01160 0.00680 0.00580 0.00000 0.00000 P 0.00640 0.00640 0.00520 0.00322 0.00000 0.00000 O1 0.01930 0.01930 0.00660 0.00970 0.00000 0.00000 O2 0.01400 0.00730 0.01060 0.00360 0.00023 0.00050