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 = 150 K
;
_database_code_amcsd 0008892
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8026
_cell_length_b 15.1314
_cell_length_c 6.1956
_cell_angle_alpha 90
_cell_angle_beta 116.416
_cell_angle_gamma 90
_cell_volume 487.184
_exptl_crystal_density_diffrn      2.415
_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   0.32750   0.25000   0.00550
P  -0.01020   0.32250   0.72800   0.00110
OD1  -0.01100   0.36790  -0.03680   0.00570
O2   0.25450   0.28180   0.82160   0.00470
O3  -0.06319   0.39340   0.54130   0.00600
O4   0.77800   0.25280   0.63460   0.00270
OD2O1   0.36530   0.42550   0.48480   0.00750
OD2O2   0.52470   0.44600   0.01340   0.01470
D1  -0.09920   0.33030   0.03320   0.01920
D2   0.38290   0.48920   0.49010   0.01660
D3   0.20530   0.41170   0.48430   0.01970
D4   0.51120   0.51060   0.01710   0.02810
D5   0.50060   0.43320   0.85610   0.03340