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 = 350 K ; _database_code_amcsd 0008900 _chemical_formula_sum 'Ca P O6 D5' _cell_length_a 5.8132 _cell_length_b 15.1973 _cell_length_c 6.2497 _cell_angle_alpha 90 _cell_angle_beta 116.406 _cell_angle_gamma 90 _cell_volume 494.523 _exptl_crystal_density_diffrn 2.379 _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 0.32710 0.25000 0.00930 P -0.00730 0.32240 0.72860 0.00230 OD1 -0.01130 0.36660 -0.04040 0.01200 O2 0.25520 0.28210 0.82220 0.01290 O3 -0.05780 0.39220 0.54090 0.01240 O4 0.77830 0.25340 0.63350 0.00730 OD2O1 0.36400 0.42590 0.48050 0.02290 OD2O2 0.53140 0.44590 0.02280 0.03160 D1 -0.10020 0.33080 0.03080 0.03120 D2 0.38090 0.48860 0.48410 0.02660 D3 0.20500 0.41250 0.47660 0.02910 D4 0.52330 0.50900 0.01990 0.07360 D5 0.50700 0.43430 0.86880 0.06750