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 = 350 K
;
_database_code_amcsd 0008900
_chemical_formula_sum 'Ca P O6 D5'
_cell_length_a 5.8132
_cell_length_b 15.1973
_cell_length_c 6.2497
_cell_angle_alpha 90
_cell_angle_beta 116.406
_cell_angle_gamma 90
_cell_volume 494.523
_exptl_crystal_density_diffrn      2.379
_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   0.32710   0.25000   0.00930
P  -0.00730   0.32240   0.72860   0.00230
OD1  -0.01130   0.36660  -0.04040   0.01200
O2   0.25520   0.28210   0.82220   0.01290
O3  -0.05780   0.39220   0.54090   0.01240
O4   0.77830   0.25340   0.63350   0.00730
OD2O1   0.36400   0.42590   0.48050   0.02290
OD2O2   0.53140   0.44590   0.02280   0.03160
D1  -0.10020   0.33080   0.03080   0.03120
D2   0.38090   0.48860   0.48410   0.02660
D3   0.20500   0.41250   0.47660   0.02910
D4   0.52330   0.50900   0.01990   0.07360
D5   0.50700   0.43430   0.86880   0.06750