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 = 80 K
;
_database_code_amcsd 0008888
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8000
_cell_length_b 15.1256
_cell_length_c 6.1866
_cell_angle_alpha 90
_cell_angle_beta 116.422
_cell_angle_gamma 90
_cell_volume 486.047
_exptl_crystal_density_diffrn      2.420
_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   0.00440
P  -0.00890   0.32270   0.72850   0.00050
OD1  -0.00980   0.36780  -0.03550   0.00450
O2   0.25560   0.28190   0.82140   0.00330
O3  -0.06370   0.39340   0.54120   0.00450
O4   0.77990   0.25310   0.63580   0.00180
OD2O1   0.36740   0.42580   0.48610   0.00460
OD2O2   0.52560   0.44630   0.01320   0.01050
D1  -0.09740   0.33010   0.03430   0.01750
D2   0.38430   0.48910   0.49150   0.01470
D3   0.20610   0.41180   0.48560   0.01670
D4   0.51170   0.51090   0.01560   0.02520
D5   0.50070   0.43320   0.85490   0.02720