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, X-ray diffraction
;
_database_code_amcsd 0013869
_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   0.02600   0.50000   1.00000   0.01013
Ca2   0.72200   0.17800   0.16600   1.00000   0.00253
Ca3   0.27000   0.18700   0.32200   1.00000   0.00507
Ca4   0.00000   0.00000   0.00000   1.00000   0.00887
S2   0.00700   0.00900   0.24700   1.00000   0.00887
S3   0.72400   0.16800   0.40800   1.00000   0.00887
S4   0.27300   0.17700   0.08500   1.00000   0.00887
O11   0.07400   0.12100   0.30400   1.00000   0.01267
O12   0.05800   0.89900   0.18200   1.00000   0.01267
O21  -0.08200   0.11300   0.18700   1.00000   0.01267
O22  -0.04400   0.87500   0.32400   1.00000   0.01267
O31   0.74300   0.34400   0.34300   1.00000   0.01140
O32   0.62900   0.23600   0.47900   1.00000   0.01267
O33   0.81300   0.17400   0.48900   1.00000   0.01267
O34   0.69700  -0.02200   0.35400   1.00000   0.01267
O41   0.18300   0.31200   0.12400   1.00000   0.01393
O42   0.36800   0.24800   0.01800   1.00000   0.00760
O43   0.19900   0.14700  -0.00700   1.00000   0.00887
O44   0.29600   0.05300   0.18100   1.00000   0.01140
Wat2   0.42600  -0.00100   0.34500   0.90000   0.02153
Wat1   0.54200  -0.02300   0.12900   0.90000   0.01520