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 = 400 K
;
_database_code_amcsd 0008902
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8151
_cell_length_b 15.2179
_cell_length_c 6.2664
_cell_angle_alpha 90
_cell_angle_beta 116.413
_cell_angle_gamma 90
_cell_volume 496.649
_exptl_crystal_density_diffrn      2.369
_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   0.32680   0.25000   0.01100
P  -0.00320   0.32310   0.72920   0.00300
OD1  -0.01090   0.36710  -0.04360   0.01320
O2   0.25700   0.28120   0.82160   0.01660
O3  -0.05590   0.39140   0.53980   0.01330
O4   0.78100   0.25380   0.63390   0.00650
OD2O1   0.36200   0.42600   0.47750   0.02870
OD2O2   0.53580   0.44570   0.02590   0.04030
D1  -0.10020   0.33150   0.02950   0.03400
D2   0.38020   0.48790   0.48100   0.03400
D3   0.20420   0.41190   0.47440   0.03300
D4   0.53050   0.50740   0.02360   0.09460
D5   0.50870   0.43570   0.87320   0.07900