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 = 30 K
;
_database_code_amcsd 0008883
_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 116.427
_cell_angle_gamma 90
_cell_volume 485.727
_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   0.32730   0.25000   0.00340
P  -0.00920   0.32280   0.72810   0.00020
OD1  -0.00960   0.36780  -0.03550   0.00460
O2   0.25610   0.28190   0.82100   0.00300
O3  -0.06440   0.39330   0.54110   0.00370
O4   0.77940   0.25370   0.63520   0.00140
OD2O1   0.36770   0.42580   0.48610   0.00400
OD2O2   0.52520   0.44650   0.01340   0.00840
D1  -0.09830   0.32980   0.03380   0.01730
D2   0.38480   0.48940   0.49190   0.01410
D3   0.20580   0.41190   0.48530   0.01570
D4   0.51180   0.51080   0.01600   0.02320
D5   0.50110   0.43280   0.85430   0.02490