data_global
_chemical_name_mineral 'Bassanite'
loop_
_publ_author_name
'Bezou C'
'Christensen A N'
'Cox D'
'Lehmann M'
'Nonat A'
_journal_name_full 'Comptes Rendus de l'Academie des Sciences Paris'
_journal_volume 312 
_journal_year 1991
_journal_page_first 43
_journal_page_last 48
_publ_section_title
;
 Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O
 Note: CaSO4*0.5H2O
;
_database_code_amcsd 0019823
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca2 S2 O9 H2'
_cell_length_a 12.01917
_cell_length_b 6.93028
_cell_length_c 12.66972
_cell_angle_alpha 90
_cell_angle_beta 90.2348
_cell_angle_gamma 90
_cell_volume 1055.331
_exptl_crystal_density_diffrn      2.741
_symmetry_space_group_name_H-M 'I 1 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-x,y,-z'
  '1/2-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
Ca1   0.00000   0.11910   0.50000   0.00570
Ca2   0.72380   0.28170   0.82170   0.00393
Ca3   0.26780   0.32460   0.67090   0.00177
Ca4   0.00000   0.13970   0.00000   0.00190
S1  -0.00240   0.12390   0.73850   0.01127
S2   0.71780   0.28210   0.58400   0.01191
S3   0.26660   0.29350   0.92310   0.01127
O11   0.06010   0.27670   0.67920   0.01874
O12   0.06150   0.01440   0.81370   0.02090
O21  -0.08090   0.22830   0.81060   0.01773
O22  -0.07270  -0.03210   0.68980   0.01950
O31   0.74040   0.43210   0.66470   0.01773
O32   0.63410   0.36440   0.50930   0.01684
O33   0.81350   0.26150   0.51160   0.01659
O34   0.69960   0.09270   0.63720   0.01773
O41   0.23820   0.44720   0.84590   0.02166
O42   0.36780   0.33830   0.98740   0.01305
O43   0.19100   0.21220   0.00330   0.01431
O44   0.30290   0.14410   0.84600   0.01520
Ow2   0.05990   0.59880   0.34210   0.01305
Ow1   0.00000   0.45550   0.00000   0.02115
H1   0.05220   0.55520   0.03800   0.05813
H2  -0.03430   0.60350   0.40860   0.06915
H3   0.08380   0.48690   0.28610   0.06941