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 = 175 K
;
_database_code_amcsd 0008893
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8040
_cell_length_b 15.1361
_cell_length_c 6.2006
_cell_angle_alpha 90
_cell_angle_beta 116.414
_cell_angle_gamma 90
_cell_volume 487.855
_exptl_crystal_density_diffrn      2.411
_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   0.32850   0.25000   0.00610
P  -0.00960   0.32260   0.72840   0.00110
OD1  -0.01030   0.36780  -0.03710   0.00660
O2   0.25520   0.28180   0.82210   0.00530
O3  -0.06220   0.39340   0.54120   0.00630
O4   0.77860   0.25300   0.63490   0.00330
OD2O1   0.36530   0.42560   0.48410   0.00880
OD2O2   0.52630   0.44580   0.01490   0.01580
D1  -0.09770   0.33030   0.03390   0.01950
D2   0.38500   0.48900   0.49180   0.01690
D3   0.20610   0.41180   0.48450   0.02120
D4   0.51400   0.51050   0.01810   0.03020
D5   0.50240   0.43280   0.85840   0.03500