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 Note: Obvious typo in the x-coordinate of D2 corrected Sample: T = 20 K ; _database_code_amcsd 0008882 _chemical_formula_sum 'Ca P O6 D5' _cell_length_a 5.7991 _cell_length_b 15.1251 _cell_length_c 6.1840 _cell_angle_alpha 90 _cell_angle_beta 116.429 _cell_angle_gamma 90 _cell_volume 485.722 _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 0.32750 0.25000 0.00410 P -0.00910 0.32260 0.72820 0.00040 OD1 -0.00940 0.36800 -0.03530 0.00360 O2 0.25600 0.28190 0.82130 0.00240 O3 -0.06390 0.39330 0.54150 0.00360 O4 0.77970 0.25310 0.63520 0.00150 OD2O1 0.36800 0.42580 0.48590 0.00330 OD2O2 0.52640 0.44640 0.01330 0.00850 D1 -0.09680 0.33030 0.03480 0.01710 D2 0.38500 0.48940 0.49160 0.01450 D3 0.20620 0.41200 0.48600 0.01540 D4 0.51250 0.51060 0.01600 0.02300 D5 0.50030 0.43320 0.85410 0.02560