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 = 375 K
;
_database_code_amcsd 0008901
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8145
_cell_length_b 15.2086
_cell_length_c 6.2580
_cell_angle_alpha 90
_cell_angle_beta 116.408
_cell_angle_gamma 90
_cell_volume 495.650
_exptl_crystal_density_diffrn      2.374
_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   0.32670   0.25000   0.01010
P  -0.00530   0.32260   0.72920   0.00310
OD1  -0.01070   0.36670  -0.04200   0.01260
O2   0.25510   0.28170   0.82200   0.01470
O3  -0.05610   0.39170   0.54040   0.01250
O4   0.77970   0.25380   0.63340   0.00780
OD2O1   0.36310   0.42610   0.47910   0.02320
OD2O2   0.53260   0.44640   0.02320   0.03610
D1  -0.09920   0.33160   0.03070   0.03150
D2   0.38030   0.48860   0.48210   0.02800
D3   0.20460   0.41200   0.47430   0.02900
D4   0.52600   0.50800   0.02170   0.08360
D5   0.50770   0.43480   0.87020   0.07090