data_global
_chemical_name_mineral 'Bassanite'
loop_
_publ_author_name
'Abriel W'
'Nesper R'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 205 
_journal_year 1993
_journal_page_first 99
_journal_page_last 113
_publ_section_title
;
 Bestimmung der Kristallstruktur von CaSO4(H2O)0.5 mit
 Rontgenbeugungsmethoden und mit Potentialprofil-Rechnungen
;
_database_code_amcsd 0019828
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca S O4.5 H'
_cell_length_a 6.937
_cell_length_b 6.937
_cell_length_c 6.345
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 264.427
_exptl_crystal_density_diffrn      2.735
_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
Ca   0.54470   0.00000   0.83333   1.00000
S   0.55040   0.00000   0.33333   1.00000
O1   0.59690   0.85500   0.46530   1.00000
O2   0.36470   0.87220   0.18890   1.00000
Wat   0.90150   0.00000   0.83333   0.50000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.03310 0.01620 0.01200 -0.00040 -0.00020 0.00810
S 0.01440 0.01140 0.01200 0.00300 0.00150 0.00570
O1 0.02240 0.02560 0.03760 0.02150 0.00420 0.01520
O2 0.02690 0.01520 0.01580 -0.00270 -0.00250 -0.00120
Wat 0.02640 0.03760 0.17900 -0.02700 -0.01340 0.01880