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 = 325 K
;
_database_code_amcsd 0008899
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8119
_cell_length_b 15.1867
_cell_length_c 6.2416
_cell_angle_alpha 90
_cell_angle_beta 116.405
_cell_angle_gamma 90
_cell_volume 493.432
_exptl_crystal_density_diffrn      2.384
_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   0.32730   0.25000   0.00810
P  -0.00840   0.32270   0.72910   0.00220
OD1  -0.01180   0.36660  -0.03970   0.01160
O2   0.25510   0.28180   0.82280   0.01140
O3  -0.05830   0.39250   0.54050   0.01200
O4   0.77740   0.25350   0.63400   0.00710
OD2O1   0.36400   0.42640   0.48170   0.02030
OD2O2   0.53010   0.44620   0.02170   0.02710
D1  -0.10030   0.33000   0.03150   0.02970
D2   0.38130   0.48860   0.48700   0.02590
D3   0.20470   0.41230   0.47720   0.02930
D4   0.51900   0.50960   0.02030   0.06410
D5   0.50720   0.43430   0.86830   0.06110