data_global
_chemical_name_mineral 'Sogdianite'
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
'Grew E S'
_journal_name_full 'American Mineralogist'
_journal_volume 84 
_journal_year 1999
_journal_page_first 764
_journal_page_last 768
_publ_section_title
;
 The crystal chemistry of sogdianite, a milarite-group mineral
 Note: U(1,2) for Li2 changed to match symmetry constraints
;
_database_code_amcsd 0002224
_chemical_compound_source 'Dara-i-Pioz, Tadjikistan'
_chemical_formula_sum '(Zr.76 Fe.73 Ti.38 Al.13) Na1.7 K Si12 Li3 O30'
_cell_length_a 10.053
_cell_length_b 10.053
_cell_length_c 14.211
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1243.789
_exptl_crystal_density_diffrn      2.798
_symmetry_space_group_name_H-M 'P 6/m c c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,-z'
  'x-y,x,z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  'x,x-y,1/2+z'
  '-x,-x+y,1/2-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,-z'
  'y,-x+y,z'
  '-x+y,y,1/2+z'
  'x-y,-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
ZrA   0.33333   0.66667   0.25000   0.38000
FeA   0.33333   0.66667   0.25000   0.36500
TiA   0.33333   0.66667   0.25000   0.19000
AlA   0.33333   0.66667   0.25000   0.06500
NaB   0.33333   0.66667   0.01920   0.42500
KC   0.00000   0.00000   0.25000   1.00000
Si1   0.11664   0.35485   0.11056   1.00000
Li2   0.00000   0.50000   0.25000   1.00000
O1   0.13250   0.39710   0.00000   1.00000
O2   0.22110   0.27780   0.13506   1.00000
O3   0.16186   0.50410   0.17134   1.00000
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
ZrA 0.00360 0.00360 0.00470 0.00180 0.00000 0.00000
FeA 0.00360 0.00360 0.00470 0.00180 0.00000 0.00000
TiA 0.00360 0.00360 0.00470 0.00180 0.00000 0.00000
AlA 0.00360 0.00360 0.00470 0.00180 0.00000 0.00000
NaB 0.01790 0.01790 0.03950 0.00900 0.00000 0.00000
KC 0.01870 0.01870 0.02100 0.00930 0.00000 0.00000
Si1 0.00670 0.00750 0.00660 0.00370 0.00000 -0.00070
Li2 0.01330 0.01830 0.01320 0.00915 0.00000 0.00000
O1 0.03020 0.01940 0.00730 0.01200 0.00000 0.00000
O2 0.01450 0.01870 0.01940 0.01310 -0.00150 -0.00130
O3 0.01140 0.00990 0.01260 0.00560 -0.00160 -0.00360