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 = 275 K
;
_database_code_amcsd 0008897
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8091
_cell_length_b 15.1656
_cell_length_c 6.2259
_cell_angle_alpha 90
_cell_angle_beta 116.407
_cell_angle_gamma 90
_cell_volume 491.261
_exptl_crystal_density_diffrn      2.395
_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   0.00820
P  -0.00820   0.32200   0.72920   0.00150
OD1  -0.01050   0.36690  -0.03910   0.01020
O2   0.25660   0.28170   0.82290   0.00930
O3  -0.05940   0.39270   0.54130   0.00980
O4   0.77780   0.25320   0.63390   0.00600
OD2O1   0.36550   0.42600   0.48120   0.01540
OD2O2   0.52880   0.44570   0.01910   0.02440
D1  -0.09820   0.32990   0.03320   0.02490
D2   0.38260   0.48900   0.48990   0.02070
D3   0.20540   0.41190   0.47940   0.02690
D4   0.51880   0.51030   0.02110   0.04620
D5   0.50700   0.43350   0.86550   0.05090