data_global
_chemical_name_mineral 'Hauyne'
loop_
_publ_author_name
'Hassan I'
'Grundy H D'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 29 
_journal_year 1991
_journal_page_first 123
_journal_page_last 130
_publ_section_title
;
 The crystal structure of hauyne at 293 and 153 K
 Sample: at T = 293 K
;
_database_code_amcsd 0005257
_chemical_compound_source 'Valle Biacheela, Sacrafano, Italy'
_chemical_formula_sum 'Al3 Si3 O15 K.8 Ca1.2 Na2.16 S.76'
_cell_length_a 9.1164
_cell_length_b 9.1164
_cell_length_c 9.1164
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 757.653
_exptl_crystal_density_diffrn      2.449
_symmetry_space_group_name_H-M 'P -4 3 n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-z,x,-y'
  '-y,z,-x'
  '-x,y,-z'
  '1/2+x,1/2-z,1/2-y'
  '1/2+z,1/2-y,1/2-x'
  '1/2+y,1/2-x,1/2-z'
  '1/2+x,1/2+z,1/2+y'
  '1/2+z,1/2+y,1/2+x'
  '1/2+y,1/2+x,1/2+z'
  '-z,-x,y'
  '-y,-z,x'
  '-x,-y,z'
  'z,-x,-y'
  'y,-z,-x'
  'x,-y,-z'
  '1/2-x,1/2+z,1/2-y'
  '1/2-z,1/2+y,1/2-x'
  '1/2-y,1/2+x,1/2-z'
  '1/2-x,1/2-z,1/2+y'
  '1/2-z,1/2-y,1/2+x'
  '1/2-y,1/2-x,1/2+z'
  'z,x,y'
  'y,z,x'
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
Al   0.25000   0.00000   0.50000   1.00000   0.00900
Si   0.25000   0.50000   0.00000   1.00000   0.00900
Ol   0.14430   0.15590   0.46810   1.00000   0.02300
KC1   0.66360   0.66360   0.66360   0.20000   0.01900
CaC2   0.70080   0.70080   0.70080   0.30000   0.03200
NaC3   0.73740   0.73740   0.73740   0.54000   0.01700
S   0.46570   0.46570   0.46570   0.19000   0.05000
O2   0.59720   0.59720   0.59720   0.75000   0.16300
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
Al 0.00800 0.00900 0.00900 0.00000 0.00000 0.00000
Si 0.00900 0.01000 0.01000 0.00000 0.00000 0.00000
Ol 0.01500 0.02300 0.03000 0.01200 0.00100 0.00200
S 0.05000 0.05000 0.05000 -0.01000 -0.01000 -0.01000