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 = 10 K
;
_database_code_amcsd 0008881
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.7990
_cell_length_b 15.1255
_cell_length_c 6.1839
_cell_angle_alpha 90
_cell_angle_beta 116.428
_cell_angle_gamma 90
_cell_volume 485.722
_exptl_crystal_density_diffrn      2.422
_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   0.00360
P  -0.01000   0.32270   0.72800   0.00040
OD1  -0.00980   0.36800  -0.03560   0.00370
O2   0.25530   0.28190   0.82090   0.00260
O3  -0.06470   0.39330   0.54080   0.00370
O4   0.77940   0.25310   0.63490   0.00140
OD2O1   0.36720   0.42580   0.48580   0.00350
OD2O2   0.52520   0.44630   0.01310   0.00850
D1  -0.09810   0.33010   0.03380   0.01700
D2   0.38420   0.48950   0.49160   0.01380
D3   0.20550   0.41200   0.48590   0.01570
D4   0.51160   0.51070   0.01560   0.02220
D5   0.50100   0.43300   0.85430   0.02540