data_global
_chemical_name_mineral 'Bassanite'
loop_
_publ_author_name
'Abriel W'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 39 
_journal_year 1983
_journal_page_first 956
_journal_page_last 958
_publ_section_title
;
 Calcium sulfat subhydrat, CaSO4.0,8H2O
;
_database_code_amcsd 0019836
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca S O4.81 H1.62'
_cell_length_a 6.968
_cell_length_b 6.968
_cell_length_c 6.410
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 269.529
_exptl_crystal_density_diffrn      2.786
_symmetry_space_group_name_H-M 'P 31 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '-y,x-y,1/3+z'
  '-x,-x+y,1/3-z'
  '-x+y,-x,2/3+z'
  'x-y,-y,2/3-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
Ca   0.54240   0.00000   0.83333   1.00000   0.02394
S   0.54810   0.00000   0.33333   1.00000   0.01229
O1   0.59520   0.85640   0.46560   1.00000   0.02571
O2   0.36930   0.87310   0.18970   1.00000   0.02102
Wat   0.91430   0.00000   0.83333   0.81000   0.06016