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 = 60 K
;
_database_code_amcsd 0008886
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.7994
_cell_length_b 15.1250
_cell_length_c 6.1850
_cell_angle_alpha 90
_cell_angle_beta 116.426
_cell_angle_gamma 90
_cell_volume 485.835
_exptl_crystal_density_diffrn      2.421
_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   0.00470
P  -0.00850   0.32270   0.72880   0.00030
OD1  -0.00880   0.36810  -0.03480   0.00380
O2   0.25590   0.28170   0.82220   0.00290
O3  -0.06330   0.39330   0.54200   0.00400
O4   0.78020   0.25300   0.63590   0.00160
OD2O1   0.36780   0.42560   0.48600   0.00400
OD2O2   0.52640   0.44650   0.01400   0.00940
D1  -0.09670   0.33030   0.03490   0.01770
D2   0.38530   0.48920   0.49170   0.01460
D3   0.20650   0.41200   0.48620   0.01630
D4   0.51270   0.51080   0.01680   0.02310
D5   0.50130   0.43310   0.85500   0.02550