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 = 300 K
;
_database_code_amcsd 0008898
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8105
_cell_length_b 15.1758
_cell_length_c 6.2337
_cell_angle_alpha 90
_cell_angle_beta 116.405
_cell_angle_gamma 90
_cell_volume 492.335
_exptl_crystal_density_diffrn      2.389
_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   0.00850
P  -0.00760   0.32220   0.72930   0.00170
OD1  -0.01020   0.36650  -0.03860   0.01090
O2   0.25650   0.28190   0.82360   0.01080
O3  -0.05890   0.39280   0.54150   0.01050
O4   0.77810   0.25310   0.63490   0.00650
OD2O1   0.36580   0.42600   0.48180   0.01850
OD2O2   0.52930   0.44570   0.02080   0.02560
D1  -0.09900   0.33000   0.03290   0.02700
D2   0.38270   0.48860   0.48830   0.02360
D3   0.20560   0.41190   0.47810   0.02840
D4   0.52160   0.50990   0.02190   0.05240
D5   0.50850   0.43380   0.86770   0.05510