data_global
_chemical_name_mineral 'Bassanite'
loop_
_publ_author_name
'Bezou C'
'Nonat A'
'Mutin J C'
'Christensen A N'
'Lehmann M S'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 117 
_journal_year 1995
_journal_page_first 165
_journal_page_last 176
_publ_section_title
;
 Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O)
 by powder diffraction methods
 Sample: SH1, neutron Diffraction
;
_database_code_amcsd 0013868
_chemical_compound_source 'Maurienne, France'
_chemical_formula_sum 'Ca2 S2 O9 H2'
_cell_length_a 12.0317
_cell_length_b 6.9269
_cell_length_c 12.6712
_cell_angle_alpha 90
_cell_angle_beta 90.27
_cell_angle_gamma 90
_cell_volume 1056.036
_exptl_crystal_density_diffrn      2.739
_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   0.01500   0.50000   0.00633
Ca2   0.71800   0.17700   0.15700   0.00760
Ca3   0.26300   0.21800   0.33700   0.00887
Ca4   0.00000   0.00000   0.00000   0.00887
S2  -0.00200   0.02400   0.25300   0.01140
S3   0.72300   0.19100   0.41700   0.01267
S4   0.27600   0.20400   0.08700   0.01267
O11   0.07200   0.15600   0.31500   0.01646
O12   0.06300  -0.10200   0.18100   0.01646
O21  -0.07900   0.13000   0.18000   0.01393
O22  -0.06500  -0.10500   0.32500   0.01393
O31   0.73800   0.33800   0.33300   0.01646
O32   0.62900   0.23200   0.48900   0.01520
O33   0.82500   0.18000   0.48600   0.01646
O34   0.70600  -0.00300   0.36500   0.01646
O41   0.22600   0.36400   0.14800   0.01646
O42   0.37600   0.24400   0.02200   0.01520
O43   0.19400   0.13100   0.00700   0.01520
O44   0.29900   0.04200   0.16100   0.01520
Ow2   0.04900   0.50300   0.65000   0.03293
Ow1   0.00000   0.34900   0.00000   0.03166
H1  -0.04900   0.43600   0.03900   0.06713
H2  -0.02100   0.56700   0.65900   0.07092
H3   0.04900   0.40000   0.70300   0.06966