data_global _chemical_name_mineral 'Calciohilairite' loop_ _publ_author_name 'Pushcharovsky D Y' 'Pekov I V' 'Pasero M' 'Gobechiya E R' 'Merlino S' 'Zubkova N V' _journal_name_full 'Crystallography Reports' _journal_volume 47 _journal_year 2002 _journal_page_first 748 _journal_page_last 752 _publ_section_title ; Crystal structure of cation-deficient calciohilairite and possible mechanisms of decationization in mixed-framework minerals ; _database_code_amcsd 0012381 _chemical_compound_source 'Lovozero massif, Kola Peninsula, Russia' _chemical_formula_sum 'Ca.333 Na.333 O11 H5 Zr Si3' _cell_length_a 10.498 _cell_length_b 10.498 _cell_length_c 7.975 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 761.157 _exptl_crystal_density_diffrn 2.471 _symmetry_space_group_name_H-M 'R 3 2' 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' '-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_occupancy _atom_site_U_iso_or_equiv CaA1 0.00000 0.00000 0.61500 0.16667 0.09600 NaA1 0.00000 0.00000 0.61500 0.16667 0.09600 WatA2 0.00000 0.20100 0.50000 0.66667 0.14800 H3OA2 0.00000 0.20100 0.50000 0.33333 0.14800 Zr 0.00000 0.00000 0.00000 1.00000 0.01610 Si 0.41410 0.41410 0.50000 1.00000 0.01900 O1 0.09510 0.18600 0.84880 1.00000 0.02550 O2 0.64750 0.00000 0.00000 1.00000 0.03800