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 = 225 K
;
_database_code_amcsd 0008895
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8062
_cell_length_b 15.1482
_cell_length_c 6.2118
_cell_angle_alpha 90
_cell_angle_beta 116.410
_cell_angle_gamma 90
_cell_volume 489.329
_exptl_crystal_density_diffrn      2.404
_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   0.00720
P  -0.00960   0.32230   0.72830   0.00110
OD1  -0.01020   0.36740  -0.03790   0.00820
O2   0.25530   0.28180   0.82290   0.00680
O3  -0.06100   0.39320   0.54170   0.00860
O4   0.77820   0.25310   0.63430   0.00470
OD2O1   0.36500   0.42570   0.48260   0.01210
OD2O2   0.52670   0.44610   0.01630   0.01940
D1  -0.09810   0.32990   0.03330   0.02190
D2   0.38370   0.48880   0.49120   0.01950
D3   0.20570   0.41180   0.48230   0.02310
D4   0.51490   0.51050   0.01910   0.03590
D5   0.50380   0.43310   0.86080   0.04270