data_global
_chemical_name_mineral 'Tunisite'
loop_
_publ_author_name
'Effenberger H'
'Kluger F'
'Pertlik F'
'Zemann J'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 28 
_journal_year 1981
_journal_page_first 65
_journal_page_last 77
_publ_section_title
;
 Tunisit: kristallstruktur und revision der chemischen formel
;
_database_code_amcsd 0015681
_chemical_formula_sum 'Na Ca2 Al4 C4 O20 H8 Cl'
_cell_length_a 11.1983
_cell_length_b 11.1983
_cell_length_c 6.5637
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 823.101
_exptl_crystal_density_diffrn      2.512
_symmetry_space_group_name_H-M 'P 4/n m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,z'
  '1/2+y,1/2+x,-z'
  '1/2+y,-x,-z'
  '1/2-y,x,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,1/2+x,-z'
  'y,1/2-x,z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na   0.25000   0.25000   0.93704   0.03230
Ca   0.00000   0.00000   0.00000   0.03242
Al   0.40479  -0.40479   0.50000   0.00659
C   0.25000   0.51396   0.15653   0.00849
O_c3   0.46093   0.64970   0.75908   0.01140
O_c4   0.25000   0.46534   0.98187   0.01596
O_h1   0.25000   0.90696   0.59918   0.00937
O_h2   0.43878   0.43878   0.60715   0.00975
H1   0.25000   0.93400   0.72000   0.00975
H2   0.39100   0.39100   0.57700   0.02799
Cl   0.25000   0.25000   0.46863   0.03116
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
Na 0.02084 0.02084 0.05487 0.00000 0.00000 0.00000
Ca 0.03678 0.03678 0.02324 0.02948 -0.02249 -0.02249
Al 0.00616 0.00616 0.00746 0.00000 -0.00007 -0.00007
C 0.00800 0.00858 0.00869 0.00000 0.00000 0.00082
O_c3 0.01690 0.00737 0.00980 -0.00089 -0.00313 -0.00034
O_c4 0.01855 0.02160 0.00740 0.00000 0.00000 -0.00529
O_h1 0.00781 0.01404 0.00598 0.00000 0.00000 -0.00153
O_h2 0.00750 0.00750 0.01408 -0.00089 0.00034 0.00034
Cl 0.01277 0.01277 0.06731 0.00000 0.00000 0.00000