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 = 125 K
;
_database_code_amcsd 0008891
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8016
_cell_length_b 15.1284
_cell_length_c 6.1916
_cell_angle_alpha 90
_cell_angle_beta 116.418
_cell_angle_gamma 90
_cell_volume 486.681
_exptl_crystal_density_diffrn      2.417
_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   0.32720   0.25000   0.00510
P  -0.00970   0.32250   0.72800   0.00080
OD1  -0.01020   0.36780  -0.03660   0.00530
O2   0.25540   0.28190   0.82170   0.00380
O3  -0.06324   0.39330   0.54090   0.00600
O4   0.77950   0.25290   0.63420   0.00260
OD2O1   0.36650   0.42560   0.48520   0.00590
OD2O2   0.52590   0.44610   0.01380   0.01350
D1  -0.09820   0.33050   0.03380   0.01840
D2   0.38390   0.48910   0.49050   0.01640
D3   0.20580   0.41160   0.48460   0.01830
D4   0.51190   0.51060   0.01710   0.02540
D5   0.50000   0.43310   0.85480   0.03030