data_global _chemical_name_mineral 'Brushite' loop_ _publ_author_name 'Schofield P F' 'Knight K S' 'van der Houwen J A M' 'Valsami-Jones E' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 31 _journal_year 2004 _journal_page_first 606 _journal_page_last 624 _publ_section_title ; The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 4.2 K ; _database_code_amcsd 0008880 _chemical_formula_sum 'Ca P O6 D5' _cell_length_a 5.79903 _cell_length_b 15.1254 _cell_length_c 6.18398 _cell_angle_alpha 90 _cell_angle_beta 116.429 _cell_angle_gamma 90 _cell_volume 485.724 _exptl_crystal_density_diffrn 2.422 _symmetry_space_group_name_H-M 'I 1 a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2+x,-y,z' '+x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.50000 0.32740 0.25000 0.00380 P -0.00940 0.32270 0.72850 0.00020 OD1 -0.00970 0.36790 -0.03510 0.00400 O2 0.25560 0.28190 0.82150 0.00250 O3 -0.06500 0.39330 0.54150 0.00340 O4 0.77910 0.25320 0.63550 0.00120 OD2O1 0.36760 0.42580 0.48610 0.00400 OD2O2 0.52570 0.44640 0.01350 0.00770 D1 -0.09790 0.33030 0.03460 0.01690 D2 0.38440 0.48940 0.49200 0.01390 D3 0.20500 0.41220 0.48620 0.01590 D4 0.51170 0.51070 0.01600 0.02220 D5 0.50070 0.43320 0.85460 0.02480