data_global _chemical_name_mineral 'Sinjarite' loop_ _publ_author_name 'Leclaire A' 'Borel M M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 33 _journal_year 1977 _journal_page_first 1608 _journal_page_last 1610 _publ_section_title ; Le dichlorure de calcium dihydrate ; _database_code_amcsd 0009590 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca Cl2 O2 H4' _cell_length_a 5.893 _cell_length_b 7.469 _cell_length_c 12.070 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 531.259 _exptl_crystal_density_diffrn 1.838 _symmetry_space_group_name_H-M 'P b c n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.00000 0.21570 0.25000 Cl -0.27250 0.45090 0.13800 O 0.26450 0.21070 0.10820 H1 0.39900 0.29090 0.09880 H2 0.24980 0.14610 0.03600