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: SH2, neutron Diffraction
;
_database_code_amcsd 0013870
_chemical_compound_source 'Maurienne, France'
_chemical_formula_sum 'Ca3 S3 O13.8 H3.6'
_cell_length_a 11.9845
_cell_length_b 6.9292
_cell_length_c 12.7505
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1058.840
_exptl_crystal_density_diffrn      2.765
_symmetry_space_group_name_H-M 'I 2'
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_occupancy
_atom_site_U_iso_or_equiv
Ca1   0.00000   0.00000   0.50000   1.00000   0.00760
Ca2   0.72300   0.13900   0.14100   1.00000   0.00887
Ca3   0.25900   0.18900   0.34100   1.00000   0.00887
Ca4   0.00000   0.00000   0.00000   1.00000   0.00380
S2  -0.00100   0.00700   0.24400   1.00000   0.00887
S3   0.71800   0.16300   0.40500   1.00000   0.00887
S4   0.27600   0.16200   0.09100   1.00000   0.00887
O11   0.08700   0.10900   0.30100   1.00000   0.02026
O12   0.08900  -0.08800   0.17700   1.00000   0.02153
O21  -0.04900   0.11000   0.15600   1.00000   0.02153
O22  -0.06600   0.86100   0.31400   1.00000   0.02153
O31   0.73200   0.30800   0.31900   1.00000   0.02153
O32   0.62100   0.21400   0.47400   1.00000   0.02026
O33   0.80400   0.14700   0.49000   1.00000   0.02026
O34   0.69700  -0.03500   0.36000   1.00000   0.02153
O41   0.23200   0.32000   0.16100   1.00000   0.02026
O42   0.37600   0.19900   0.02500   1.00000   0.02026
O43   0.18600   0.12000   0.01200   1.00000   0.02026
O44   0.29500  -0.00800   0.16300   1.00000   0.02153
Ow2   0.45500   0.02400   0.32900   0.90000   0.02406
Ow1   0.55600  -0.00400   0.16700   0.90000   0.02913
H1   0.51500   0.03100   0.38200   0.90000   0.04559
H2   0.46900  -0.09500   0.28800   0.90000   0.05573
H3   0.50000   0.08700   0.19100   0.90000   0.01773
H4   0.54800   0.88400   0.21200   0.90000   0.08486