data_global _chemical_name_mineral 'Hydropyrochlore' loop_ _publ_author_name 'Ercit T S' 'Hawthorne F C' 'Cerny P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 32 _journal_year 1994 _journal_page_first 415 _journal_page_last 420 _publ_section_title ; The structural chemistry of kalipyrochlore, a "hydropyrochlore" ; _database_code_amcsd 0005370 _chemical_formula_sum '(Nb.9 Ti.1) Sr.05 Ca.01 O8.64 K.8 H12.24' _cell_length_a 10.604 _cell_length_b 10.604 _cell_length_c 10.604 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1192.365 _exptl_crystal_density_diffrn 6.128 _symmetry_space_group_name_H-M 'F d 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '3/4+z,1/2-x,1/4+y' '3/4+z,-x,3/4+y' '1/4+z,1/2-x,3/4+y' '1/4+z,-x,1/4+y' '3/4-y,1/2+z,1/4-x' '3/4-y,+z,3/4-x' '1/4-y,1/2+z,3/4-x' '1/4-y,+z,1/4-x' '3/4+x,1/2-y,1/4+z' '3/4+x,-y,3/4+z' '1/4+x,1/2-y,3/4+z' '1/4+x,-y,1/4+z' '3/4-z,1/2+x,1/4-y' '3/4-z,+x,3/4-y' '1/4-z,1/2+x,3/4-y' '1/4-z,+x,1/4-y' '3/4+y,1/2-z,1/4+x' '3/4+y,-z,3/4+x' '1/4+y,1/2-z,3/4+x' '1/4+y,-z,1/4+x' '3/4-x,1/2+y,1/4-z' '3/4-x,+y,3/4-z' '1/4-x,1/2+y,3/4-z' '1/4-x,+y,1/4-z' '1/2+x,3/4-z,1/4-y' '1/2+x,1/4-z,3/4-y' '+x,3/4-z,3/4-y' '+x,1/4-z,1/4-y' '1/2-z,3/4+y,1/4+x' '1/2-z,1/4+y,3/4+x' '-z,3/4+y,3/4+x' '-z,1/4+y,1/4+x' '1/2+y,3/4-x,1/4-z' '1/2+y,1/4-x,3/4-z' '+y,3/4-x,3/4-z' '+y,1/4-x,1/4-z' '1/2-x,3/4+z,1/4+y' '1/2-x,1/4+z,3/4+y' '-x,3/4+z,3/4+y' '-x,1/4+z,1/4+y' '1/2+z,3/4-y,1/4-x' '1/2+z,1/4-y,3/4-x' '+z,3/4-y,3/4-x' '+z,1/4-y,1/4-x' '1/2-y,3/4+x,1/4+z' '1/2-y,1/4+x,3/4+z' '-y,3/4+x,3/4+z' '-y,1/4+x,1/4+z' 'x,1/2+z,1/2+y' 'x,+z,+y' '1/2+x,1/2+z,+y' '1/2+x,+z,1/2+y' '-z,1/2-y,1/2-x' '-z,-y,-x' '1/2-z,1/2-y,-x' '1/2-z,-y,1/2-x' 'y,1/2+x,1/2+z' 'y,+x,+z' '1/2+y,1/2+x,+z' '1/2+y,+x,1/2+z' '-x,1/2-z,1/2-y' '-x,-z,-y' '1/2-x,1/2-z,-y' '1/2-x,-z,1/2-y' 'z,1/2+y,1/2+x' 'z,+y,+x' '1/2+z,1/2+y,+x' '1/2+z,+y,1/2+x' '-y,1/2-x,1/2-z' '-y,-x,-z' '1/2-y,1/2-x,-z' '1/2-y,-x,1/2-z' '3/4+z,1/4+x,1/2-y' '3/4+z,3/4+x,-y' '1/4+z,1/4+x,-y' '1/4+z,3/4+x,1/2-y' '3/4-y,1/4-z,1/2+x' '3/4-y,3/4-z,+x' '1/4-y,1/4-z,+x' '1/4-y,3/4-z,1/2+x' '3/4+x,1/4+y,1/2-z' '3/4+x,3/4+y,-z' '1/4+x,1/4+y,-z' '1/4+x,3/4+y,1/2-z' '3/4-z,1/4-x,1/2+y' '3/4-z,3/4-x,+y' '1/4-z,1/4-x,+y' '1/4-z,3/4-x,1/2+y' '3/4+y,1/4+z,1/2-x' '3/4+y,3/4+z,-x' '1/4+y,1/4+z,-x' '1/4+y,3/4+z,1/2-x' '3/4-x,1/4-y,1/2+z' '3/4-x,3/4-y,+z' '1/4-x,1/4-y,+z' '1/4-x,3/4-y,1/2+z' '-z,3/4+x,3/4+y' '-z,1/4+x,1/4+y' '1/2-z,3/4+x,1/4+y' '1/2-z,1/4+x,3/4+y' 'y,3/4-z,3/4-x' 'y,1/4-z,1/4-x' '1/2+y,3/4-z,1/4-x' '1/2+y,1/4-z,3/4-x' '-x,3/4+y,3/4+z' '-x,1/4+y,1/4+z' '1/2-x,3/4+y,1/4+z' '1/2-x,1/4+y,3/4+z' 'z,3/4-x,3/4-y' 'z,1/4-x,1/4-y' '1/2+z,3/4-x,1/4-y' '1/2+z,1/4-x,3/4-y' '-y,3/4+z,3/4+x' '-y,1/4+z,1/4+x' '1/2-y,3/4+z,1/4+x' '1/2-y,1/4+z,3/4+x' 'x,3/4-y,3/4-z' 'x,1/4-y,1/4-z' '1/2+x,3/4-y,1/4-z' '1/2+x,1/4-y,3/4-z' '1/4-x,1/2+z,3/4-y' '1/4-x,+z,1/4-y' '3/4-x,1/2+z,1/4-y' '3/4-x,+z,3/4-y' '1/4+z,1/2-y,3/4+x' '1/4+z,-y,1/4+x' '3/4+z,1/2-y,1/4+x' '3/4+z,-y,3/4+x' '1/4-y,1/2+x,3/4-z' '1/4-y,+x,1/4-z' '3/4-y,1/2+x,1/4-z' '3/4-y,+x,3/4-z' '1/4+x,1/2-z,3/4+y' '1/4+x,-z,1/4+y' '3/4+x,1/2-z,1/4+y' '3/4+x,-z,3/4+y' '1/4-z,1/2+y,3/4-x' '1/4-z,+y,1/4-x' '3/4-z,1/2+y,1/4-x' '3/4-z,+y,3/4-x' '1/4+y,1/2-x,3/4+z' '1/4+y,-x,1/4+z' '3/4+y,1/2-x,1/4+z' '3/4+y,-x,3/4+z' '3/4-x,3/4-z,y' '3/4-x,1/4-z,1/2+y' '1/4-x,3/4-z,1/2+y' '1/4-x,1/4-z,y' '3/4+z,3/4+y,-x' '3/4+z,1/4+y,1/2-x' '1/4+z,3/4+y,1/2-x' '1/4+z,1/4+y,-x' '3/4-y,3/4-x,z' '3/4-y,1/4-x,1/2+z' '1/4-y,3/4-x,1/2+z' '1/4-y,1/4-x,z' '3/4+x,3/4+z,-y' '3/4+x,1/4+z,1/2-y' '1/4+x,3/4+z,1/2-y' '1/4+x,1/4+z,-y' '3/4-z,3/4-y,x' '3/4-z,1/4-y,1/2+x' '1/4-z,3/4-y,1/2+x' '1/4-z,1/4-y,x' '3/4+y,3/4+x,-z' '3/4+y,1/4+x,1/2-z' '1/4+y,3/4+x,1/2-z' '1/4+y,1/4+x,-z' '-z,-x,-y' '-z,1/2-x,1/2-y' '1/2-z,-x,1/2-y' '1/2-z,1/2-x,-y' 'y,z,x' 'y,1/2+z,1/2+x' '1/2+y,z,1/2+x' '1/2+y,1/2+z,x' '-x,-y,-z' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' 'z,x,y' 'z,1/2+x,1/2+y' '1/2+z,x,1/2+y' '1/2+z,1/2+x,y' '-y,-z,-x' '-y,1/2-z,1/2-x' '1/2-y,-z,1/2-x' '1/2-y,1/2-z,-x' 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 Nb 0.00000 0.00000 0.00000 0.90000 0.02590 Ti 0.00000 0.00000 0.00000 0.10000 0.02590 SrA 0.50000 0.50000 0.50000 0.05000 0.00420 CaA 0.50000 0.50000 0.50000 0.01000 0.00420 WatA* 0.51000 0.51000 0.51000 0.50000 0.00420 O 0.31200 0.12500 0.12500 0.68000 0.01590 O-H 0.31200 0.12500 0.12500 0.32000 0.01590 Wat* 0.39800 0.39800 0.33100 0.58000 0.05000 K* 0.39800 0.39800 0.33100 0.10000 0.05000 Wat* 0.40700 0.40700 0.40700 0.58000 0.05000 K* 0.40700 0.40700 0.40700 0.10000 0.05000 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 Nb 0.02590 0.02590 0.02590 -0.00650 -0.00650 -0.00650 Ti 0.02590 0.02590 0.02590 -0.00650 -0.00650 -0.00650