data_global _chemical_name_mineral 'Cymrite' loop_ _publ_author_name 'Drits V A' 'Kashaev A A' 'Sokolova G V' _journal_name_full 'Soviet Physics Crystallography' _journal_volume 20 _journal_year 1975 _journal_page_first 171 _journal_page_last 175 _publ_section_title ; Crystal structure of cymrite Note: Y(O11) corrected ; _database_code_amcsd 0015567 _chemical_formula_sum 'Ba (Al2 Si2) O9 H2' _cell_length_a 5.33 _cell_length_b 36.59999 _cell_length_c 7.67 _cell_angle_alpha 90 _cell_angle_beta 90. _cell_angle_gamma 90 _cell_volume 1496.248 _exptl_crystal_density_diffrn 3.493 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba1 -0.02490 -0.00150 0.00830 1.00000 Ba2 0.52670 0.12350 0.00830 1.00000 Ba3 0.02920 0.24850 0.00830 1.00000 Ba4 0.52670 0.37350 -0.00830 1.00000 Al1 0.50600 0.04160 0.28000 0.50000 Si1 0.50600 0.04160 0.28000 0.50000 Al2 0.51000 0.04160 -0.27000 0.50000 Si2 0.51000 0.04160 -0.27000 0.50000 Al3 0.00920 0.08300 0.30400 0.50000 Si3 0.00920 0.08300 0.30400 0.50000 Al4 0.02040 0.08300 -0.26500 0.50000 Si4 0.02040 0.08300 -0.26500 0.50000 Al5 0.02920 0.16700 0.30200 0.50000 Si5 0.02920 0.16700 0.30200 0.50000 Al6 0.02830 0.16700 -0.26800 0.50000 Si6 0.02830 0.16700 -0.26800 0.50000 Al7 0.52900 0.20800 0.30200 0.50000 Si7 0.52900 0.20800 0.30200 0.50000 Al8 0.52700 0.20800 -0.26000 0.50000 Si8 0.52700 0.20800 -0.26000 0.50000 Al9 0.53500 0.29200 0.29200 0.50000 Si9 0.53500 0.29200 0.29200 0.50000 Al10 0.52800 0.29200 -0.26500 0.50000 Si10 0.52800 0.29200 -0.26500 0.50000 Al11 0.03080 0.33300 0.30200 0.50000 Si11 0.03080 0.33300 0.30200 0.50000 Al12 0.03080 0.33300 -0.26000 0.50000 Si12 0.03080 0.33300 -0.26000 0.50000 Al13 0.03040 0.41700 0.30000 0.50000 Si13 0.03040 0.41700 0.30000 0.50000 Al14 0.02040 0.41700 -0.26500 0.50000 Si14 0.02040 0.41700 -0.26500 0.50000 Al15 0.52100 0.45800 0.30200 0.50000 Si15 0.52100 0.45800 0.30200 0.50000 Al16 0.52100 0.45800 -0.26700 0.50000 Si16 0.52100 0.45800 -0.26700 0.50000 O1 0.51600 0.04160 0.50600 1.00000 O2 0.01580 0.08350 0.52200 1.00000 O3 0.03750 0.16700 0.51400 1.00000 O4 0.52500 0.21000 0.51600 1.00000 O5 0.53600 0.29000 0.51600 1.00000 O6 0.02580 0.33300 0.51600 1.00000 O7 0.02040 0.41600 0.52000 1.00000 O8 0.51000 0.45800 0.51600 1.00000 O9 0.47400 0.00000 0.19400 1.00000 O10 0.54400 -0.00060 -0.22200 1.00000 O11 0.29400 0.07200 0.21800 1.00000 O12 0.21800 0.05000 -0.22100 1.00000 O13 0.76600 0.06200 0.18500 1.00000 O14 0.75000 0.06400 -0.17100 1.00000 O15 -0.04160 0.12500 0.22500 1.00000 O16 0.03600 0.12500 -0.18000 1.00000 O17 0.31100 0.17800 0.23000 1.00000 O18 0.77000 0.18600 -0.18000 1.00000 O19 0.81100 0.19600 0.23000 1.00000 O20 0.27000 0.18900 -0.18000 1.00000 O21 0.45300 0.25000 0.23000 1.00000 O22 0.52700 0.25000 -0.18500 1.00000 O23 0.81100 0.30400 0.23300 1.00000 O24 0.26900 0.31100 -0.17400 1.00000 O25 0.32400 0.32400 0.24000 1.00000 O26 0.77000 0.31400 -0.18000 1.00000 O27 -0.04700 0.37500 0.23000 1.00000 O28 0.02500 0.37500 -0.18400 1.00000 O29 0.30700 0.43100 0.22600 1.00000 O30 0.77000 0.43600 -0.18000 1.00000 O31 0.80500 0.44400 0.22500 1.00000 O32 0.26700 0.43900 -0.17900 1.00000 Wat1 -0.02500 -0.00200 0.38700 0.50000 Wat2 0.52700 0.12400 0.38700 0.50000 Wat3 0.02900 0.24800 0.38700 0.50000 Wat4 0.52700 0.37400 -0.38700 0.50000 Wat5 -0.02500 0.00600 0.62400 0.50000 Wat6 0.52700 0.13100 0.62400 0.50000 Wat7 0.02900 0.25600 0.62400 0.50000 Wat8 0.52700 0.38200 -0.62400 0.50000