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 = 70 K
;
_database_code_amcsd 0008887
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.7997
_cell_length_b 15.1257
_cell_length_c 6.1857
_cell_angle_alpha 90
_cell_angle_beta 116.425
_cell_angle_gamma 90
_cell_volume 485.941
_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   0.32730   0.25000   0.00430
P  -0.00880   0.32270   0.72830   0.00070
OD1  -0.00960   0.36800  -0.03570   0.00420
O2   0.25580   0.28170   0.82120   0.00290
O3  -0.06360   0.39330   0.54110   0.00410
O4   0.77970   0.25300   0.63500   0.00180
OD2O1   0.36710   0.42580   0.48550   0.00440
OD2O2   0.52520   0.44640   0.01287   0.00940
D1  -0.09710   0.33020   0.03420   0.01770
D2   0.38490   0.48940   0.49130   0.01470
D3   0.20640   0.41190   0.48550   0.01680
D4   0.51210   0.51090   0.01610   0.02310
D5   0.50090   0.43290   0.85390   0.02680