data_global _chemical_name_mineral 'Traskite' loop_ _publ_author_name 'Malinovskii Yu A' 'Pobedimskaya E A' 'Belov N V' _journal_name_full 'Doklady Akademii Nauk SSSR' _journal_volume 229 _journal_year 1976 _journal_page_first 1101 _journal_page_last 1104 _publ_section_title ; Crystal structure of traskite Note: y(OH1) and z(OH1) adjusted to match reported bond lengths ; _database_code_amcsd 0012455 _chemical_formula_sum 'Ba24 Ti6 Fe10 Ca Si24 O122 Cl6 H58' _cell_length_a 17.89 _cell_length_b 17.89 _cell_length_c 12.33 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3417.546 _exptl_crystal_density_diffrn 3.440 _symmetry_space_group_name_H-M 'P -6 m 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,x-y,-z' '-x+y,-x,-z' '-y,-x,z' '-y,x-y,z' '-x+y,y,-z' 'x,y,-z' 'x,x-y,z' '-x+y,-x,z' '-y,-x,-z' '-y,x-y,-z' '-x+y,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba1 -0.22070 0.22070 0.24300 1.00000 Ba2 0.42220 -0.42220 0.50000 1.00000 Ba3 0.35150 0.36180 0.00000 1.00000 Ba4 0.56940 -0.56940 0.50000 1.00000 Ba5 0.20340 -0.20340 0.23800 1.00000 TiA 0.66667 0.33333 0.27100 1.00000 FeB 0.33333 0.66667 0.24000 1.00000 CaC 0.33333 0.66667 0.00000 1.00000 FeD 0.40070 0.40620 0.29700 0.66667 TiD 0.40070 0.40620 0.29700 0.33333 Si1 0.56900 -0.56900 0.13900 1.00000 Si2 0.44000 -0.44000 0.12800 1.00000 Si3 0.09200 0.35800 0.50000 1.00000 Si4 0.73600 0.09800 0.50000 1.00000 O1 0.31800 0.41800 0.39500 1.00000 O2 0.27200 0.26700 0.50000 1.00000 O3 0.83300 -0.83300 0.50000 1.00000 O4 0.16900 -0.16900 0.50000 1.00000 O5 0.40300 0.31100 0.38500 1.00000 O6 0.57100 -0.57100 0.00000 1.00000 O7 0.47200 0.09500 0.17900 1.00000 O8 0.38700 -0.38700 0.13600 1.00000 O9 0.44700 -0.44700 0.00000 1.00000 O10 0.37700 0.46600 0.18500 1.00000 O11 0.61700 -0.61700 0.17200 1.00000 Cl1 0.18500 -0.18500 0.00000 1.00000 Cl2 0.79100 -0.79100 0.00000 1.00000 O-H1 0.28900 0.28300 0.24100 1.00000 O-H2 0.28500 -0.28500 0.38800 1.00000 O-H3 0.71500 -0.71500 0.38200 1.00000 O-H4 0.50900 -0.50900 0.36100 1.00000 Wat1 0.87800 -0.87800 0.24600 1.00000 Wat2 0.08800 -0.08800 0.00000 1.00000 Wat3 0.86400 -0.86400 0.00000 1.00000 Wat4 0.00000 0.00000 0.50000 1.00000 Wat5 0.00000 0.00000 0.00000 1.00000