data_global
_chemical_name_mineral 'Omongwaite'
loop_
_publ_author_name
'Freyer D'
'Reck G'
'Bremer M'
'Voigt W'
_journal_name_full 'Monatshefte fur Chemie'
_journal_volume 130 
_journal_year 1999
_journal_page_first 1179
_journal_page_last 1193
_publ_section_title
;
 Thermal behaviour and crystal structure of sodium-containing hemihydrates
 of calcium sulfate
 Note: subcell
;
_database_code_amcsd 0014668
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca2.572 Na.856 S3 O13.42 H2.84'
_cell_length_a 12.0890
_cell_length_b 6.903
_cell_length_c 6.3537
_cell_angle_alpha 90
_cell_angle_beta 90.089
_cell_angle_gamma 90
_cell_volume 530.218
_exptl_crystal_density_diffrn      2.734
_symmetry_space_group_name_H-M 'C 1 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-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(1)   0.26850   0.18840   0.66710   1.00000   0.03300
Ca(2)   0.00000  -0.00660   0.00000   0.57200   0.02100
Na(2)   0.00000  -0.00660   0.00000   0.42800   0.02100
S(1)   0.00000   0.00400   0.50000   1.00000   0.01900
S(2)   0.27260   0.18420   0.16900   1.00000   0.01700
O(1)   0.07100   0.12440   0.63540   1.00000   0.03700
O(2)   0.17820   0.14640   0.02030   1.00000   0.04300
O(3)   0.36910   0.23020   0.04220   1.00000   0.04100
O(4)   0.24530   0.34170   0.30200   1.00000   0.04200
O(5)   0.29880   0.01430   0.29340   1.00000   0.03400
O(6)   0.06550  -0.12350   0.35840   1.00000   0.03400
Wat   0.04300   0.50300   0.31200   0.71000   0.11900
Na(3)   0.00000   0.38800   0.00000   0.42800   0.10000