data_global
_chemical_name_mineral 'Milarite'
loop_
_publ_author_name
'Hawthorne F C'
'Kimata M'
'Cerny P'
'Ball N A'
'Rossman G R'
'Grice J D'
_journal_name_full 'American Mineralogist'
_journal_volume 76 
_journal_year 1991
_journal_page_first 1836
_journal_page_last 1856
_publ_section_title
;
 The crystal chemistry of the milarite-group minerals
 sample #35 from east Siberia
 Note: U(1,2) of WatB/NaB changed to match symmetry constraints
;
_chemical_formula_sum 'Ca2 O30.92 Na.448 K Si12 (Al.54 Be2.46) H8'
_cell_length_a 10.415
_cell_length_b 10.415
_cell_length_c 13.763
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1292.892
_exptl_crystal_density_diffrn      2.584
_symmetry_space_group_name_H-M 'P 6/m c c'
loop_
_symmetry_equiv_pos_as_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
_atom_site_U_iso_or_equiv
CaA   0.33333   0.66667   0.23720   0.50000   0.01590
WatB   0.33333   0.66667   0.02500   0.23000 ?
NaB   0.33333   0.66667   0.02500   0.11200 ?
KC   0.00000   0.00000   0.25000   1.00000 ?
Si1   0.07988   0.33542   0.11324   1.00000 ?
Al2   0.00000   0.50000   0.25000   0.18000 ?
Be2   0.00000   0.50000   0.25000   0.82000 ?
O1   0.09290   0.38220   0.00000   1.00000 ?
O2   0.19390   0.27580   0.13470   1.00000 ?
O3   0.11420   0.47270   0.18070   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
WatB 0.03610 0.03610 0.12140 0.01805 0.00000 0.00000
NaB 0.03610 0.03610 0.12140 0.01805 0.00000 0.00000
KC 0.01860 0.01860 0.01960 0.00930 0.00000 0.00000
Si1 0.00950 0.01120 0.00690 0.00520 -0.00060 -0.00110
Al2 0.00800 0.00790 0.00830 0.00400 0.00000 0.00000
Be2 0.00800 0.00790 0.00830 0.00400 0.00000 0.00000
O1 0.03320 0.02340 0.00730 0.01460 0.00000 0.00000
O2 0.01900 0.02560 0.01720 0.01590 -0.00330 -0.00450
O3 0.01570 0.01320 0.01120 0.00820 -0.00020 -0.00300