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 = 50 K
;
_database_code_amcsd 0008885
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.7992
_cell_length_b 15.1256
_cell_length_c 6.1844
_cell_angle_alpha 90
_cell_angle_beta 116.426
_cell_angle_gamma 90
_cell_volume 485.790
_exptl_crystal_density_diffrn      2.422
_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   0.00400
P  -0.00950   0.32280   0.72800   0.00050
OD1  -0.00930   0.36800  -0.03560   0.00380
O2   0.25560   0.28190   0.82130   0.00270
O3  -0.06420   0.39340   0.54130   0.00360
O4   0.77910   0.25320   0.63520   0.00150
OD2O1   0.36750   0.42580   0.48570   0.00430
OD2O2   0.52550   0.44640   0.01330   0.00890
D1  -0.09790   0.33020   0.03420   0.01760
D2   0.38400   0.48930   0.49170   0.01430
D3   0.20610   0.41210   0.48600   0.01580
D4   0.51220   0.51080   0.01620   0.02300
D5   0.50070   0.43300   0.85480   0.02580