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 = 200 K
;
_database_code_amcsd 0008894
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8053
_cell_length_b 15.1420
_cell_length_c 6.2060
_cell_angle_alpha 90
_cell_angle_beta 116.413
_cell_angle_gamma 90
_cell_volume 488.584
_exptl_crystal_density_diffrn      2.408
_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   0.32740   0.25000   0.00680
P  -0.01040   0.32230   0.72680   0.00110
OD1  -0.01020   0.36750  -0.03800   0.00710
O2   0.25460   0.28180   0.82100   0.00630
O3  -0.06210   0.39330   0.54070   0.00760
O4   0.77850   0.25290   0.63380   0.00410
OD2O1   0.36560   0.42560   0.48270   0.01050
OD2O2   0.52690   0.44560   0.01530   0.01810
D1  -0.09850   0.33000   0.03220   0.02010
D2   0.38370   0.48910   0.49020   0.01830
D3   0.20670   0.41170   0.48320   0.02270
D4   0.51540   0.51030   0.01710   0.03290
D5   0.50320   0.43290   0.85760   0.03930