data_global _amcsd_formula_title 'Br2CaH12O6' loop_ _publ_author_name 'Leclaire A' 'Borel M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 33 _journal_year 1977 _journal_page_first 2938 _journal_page_last 2940 _publ_section_title ; Le dichlorure et le dibromure de calcium hexahydrates _cod_database_code 1001011 ; _database_code_amcsd 0009606 _chemical_formula_sum 'Ca Br2 O6 H12' _cell_length_a 8.164 _cell_length_b 8.164 _cell_length_c 4.016 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 231.809 _exptl_crystal_density_diffrn 2.206 _symmetry_space_group_name_H-M 'P 3 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,x,-z' '-y,x-y,z' '-x,-x+y,-z' '-x+y,-x,z' 'x-y,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.00000 0.00000 0.00000 Br1 0.33333 0.66667 0.44350 O1 -0.20650 0.00000 0.50000 O2 0.30210 0.00000 0.00000 H1 -0.21920 0.11310 0.49250 H2 0.42330 0.10390 -0.07910