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 = 90 K
;
_database_code_amcsd 0008889
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8003
_cell_length_b 15.1259
_cell_length_c 6.1873
_cell_angle_alpha 90
_cell_angle_beta 116.422
_cell_angle_gamma 90
_cell_volume 486.137
_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   0.00470
P  -0.01010   0.32270   0.72720   0.00040
OD1  -0.01030   0.36790  -0.03640   0.00510
O2   0.25560   0.28190   0.82100   0.00330
O3  -0.06430   0.39340   0.54070   0.00460
O4   0.77870   0.25300   0.63480   0.00210
OD2O1   0.36660   0.42560   0.48520   0.00500
OD2O2   0.52550   0.44630   0.01310   0.01040
D1  -0.09790   0.33020   0.03370   0.01800
D2   0.38410   0.48930   0.49120   0.01540
D3   0.20540   0.41220   0.48500   0.01720
D4   0.51070   0.51070   0.01560   0.02460
D5   0.50030   0.43280   0.85400   0.02800