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*0.6H2O
;
_database_code_amcsd 0019824
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca3 S3 O13.8 H3.6'
_cell_length_a 11.9991
_cell_length_b 6.9254
_cell_length_c 6.3766
_cell_angle_alpha 90
_cell_angle_beta 90.00
_cell_angle_gamma 90
_cell_volume 529.886
_exptl_crystal_density_diffrn      2.763
_symmetry_space_group_name_H-M 'C 1 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1   0.27430   0.18180   0.65500   1.00000   0.00507
Ca2   0.00000   0.00000   0.00000   1.00000   0.00481
S1   0.00000   0.00000   0.50000   1.00000   0.00899
S2   0.26840   0.15430   0.16420   1.00000   0.01064
O1   0.05660   0.86780   0.35240   1.00000   0.02102
O2  -0.09050   0.10590   0.39290   1.00000   0.01862
O3   0.24240   0.31830   0.30660   1.00000   0.02102
O4   0.36570   0.17200   0.02340   1.00000   0.02166
O5   0.19620   0.06510   0.00080   1.00000   0.02254
O6   0.29810  -0.01630   0.29460   1.00000   0.02077
Ow7   0.05560   0.48460   0.29470   0.90000   0.02761
H1   0.05840   0.34790   0.35080   0.90000   0.09372
H2  -0.00300   0.49230   0.18020   0.90000   0.11791