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 = 250 K
;
_database_code_amcsd 0008896
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8077
_cell_length_b 15.1563
_cell_length_c 6.2186
_cell_angle_alpha 90
_cell_angle_beta 116.408
_cell_angle_gamma 90
_cell_volume 490.262
_exptl_crystal_density_diffrn      2.400
_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   0.32760   0.25000   0.00790
P  -0.00980   0.32200   0.72810   0.00130
OD1  -0.01080   0.36720  -0.03840   0.00890
O2   0.25560   0.28210   0.82220   0.00850
O3  -0.06060   0.39310   0.54070   0.00870
O4   0.77770   0.25290   0.63410   0.00510
OD2O1   0.36540   0.42590   0.48240   0.01480
OD2O2   0.52900   0.44550   0.01820   0.02150
D1  -0.09810   0.33000   0.03350   0.02360
D2   0.38450   0.48910   0.49070   0.02010
D3   0.20670   0.41190   0.48160   0.02620
D4   0.51860   0.51020   0.02030   0.04090
D5   0.50550   0.43320   0.86300   0.04730