data_global
_amcsd_formula_title 'CaSO4*0.5H2O'
loop_
_publ_author_name
'Christensen A'
'Olesen M'
'Cerenius Y'
'Jensen T'
_journal_name_full 'Chemistry of Materials'
_journal_volume 20 
_journal_year 2008
_journal_page_first 2124
_journal_page_last 2132
_publ_section_title
;
 Formation and transformation of five different phases
 in the CaSO4-H2O system: crystal structure of the
 subhydrate beta-CaSO4*0.5H2O and soluble anhydrite CaSO4
;
_database_code_amcsd 0020850
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca2 S2 O9'
_cell_length_a 6.93145
_cell_length_b 6.93145
_cell_length_c 12.73617
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 529.929
_exptl_crystal_density_diffrn      2.710
_symmetry_space_group_name_H-M 'P 31'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,x-y,1/3+z'
  '-x+y,-x,2/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1   0.66200   0.88100   0.00000   0.02533
Ca2   0.11900   0.78100   0.83200   0.02533
S1   0.65400   0.87800   0.25100   0.02533
O1   0.53600   0.99600   0.30400   0.02533
O2   0.58600   0.66500   0.19300   0.02533
O3   0.83300   0.05700   0.18000   0.02533
O4   0.78500   0.84800   0.33100   0.02533
S2   0.12300   0.77800   0.07700   0.02533
O5  -0.05100   0.79300   0.01100   0.02533
O6   0.02000   0.57000   0.15400   0.02533
O7   0.33500   0.91200   0.00900   0.02533
O8   0.15700   0.93100   0.16800   0.02533
O9   0.57000   0.32700   0.15100   0.02533