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 = 100 K
;
_database_code_amcsd 0008890
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8007
_cell_length_b 15.1267
_cell_length_c 6.1887
_cell_angle_alpha 90
_cell_angle_beta 116.419
_cell_angle_gamma 90
_cell_volume 486.319
_exptl_crystal_density_diffrn      2.419
_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   0.32760   0.25000   0.00490
P  -0.00980   0.32250   0.72840   0.00060
OD1  -0.00980   0.36790  -0.03570   0.00520
O2   0.25540   0.28190   0.82140   0.00350
O3  -0.06360   0.39330   0.54130   0.00450
O4   0.77890   0.25310   0.63470   0.00230
OD2O1   0.36680   0.42560   0.48540   0.00480
OD2O2   0.52610   0.44610   0.01380   0.01160
D1  -0.09770   0.33020   0.03440   0.01800
D2   0.38450   0.48940   0.49120   0.01530
D3   0.20620   0.41190   0.48560   0.01710
D4   0.51250   0.51040   0.01680   0.02470
D5   0.50090   0.43300   0.85510   0.02870