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 = 4.2 K
;
_database_code_amcsd 0008880
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.79903
_cell_length_b 15.1254
_cell_length_c 6.18398
_cell_angle_alpha 90
_cell_angle_beta 116.429
_cell_angle_gamma 90
_cell_volume 485.724
_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   0.32740   0.25000   0.00380
P  -0.00940   0.32270   0.72850   0.00020
OD1  -0.00970   0.36790  -0.03510   0.00400
O2   0.25560   0.28190   0.82150   0.00250
O3  -0.06500   0.39330   0.54150   0.00340
O4   0.77910   0.25320   0.63550   0.00120
OD2O1   0.36760   0.42580   0.48610   0.00400
OD2O2   0.52570   0.44640   0.01350   0.00770
D1  -0.09790   0.33030   0.03460   0.01690
D2   0.38440   0.48940   0.49200   0.01390
D3   0.20500   0.41220   0.48620   0.01590
D4   0.51170   0.51070   0.01600   0.02220
D5   0.50070   0.43320   0.85460   0.02480