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 #30 from Rossing
;
_database_code_amcsd 0001418
_chemical_formula_sum 'Ca2 O30.94 Na.348 K Si12 (Al.651 Be2.349) H1.88'
_cell_length_a 10.396
_cell_length_b 10.396
_cell_length_c 13.781
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1289.864
_exptl_crystal_density_diffrn      2.575
_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
_atom_site_U_iso_or_equiv
CaA   0.33333   0.66667   0.23900   0.50000   0.01410
WatB   0.33333   0.66667   0.02980   0.23500 ?
NaB   0.33333   0.66667   0.02980   0.08700 ?
KC   0.00000   0.00000   0.25000   1.00000 ?
Si1   0.08110   0.33630   0.11270   1.00000 ?
Al2   0.00000   0.50000   0.25000   0.21700 ?
Be2   0.00000   0.50000   0.25000   0.78300 ?
O1   0.09400   0.38370   0.00000   1.00000 ?
O2   0.19490   0.27590   0.13420   1.00000 ?
O3   0.11470   0.47330   0.18090   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 0.05480 0.05480 0.09270 0.02740 0.00000 0.00000
NaB 0.05480 0.05480 0.09270 0.02740 0.00000 0.00000
KC 0.01720 0.01720 0.02070 0.00860 0.00000 0.00000
Si1 0.00750 0.00950 0.00740 0.00430 -0.00050 -0.00110
Al2 0.00940 0.00480 0.00930 0.00470 0.00000 0.00000
Be2 0.00940 0.00480 0.00930 0.00470 0.00000 0.00000
O1 0.03300 0.02250 0.00670 0.01550 0.00000 0.00000
O2 0.01590 0.02350 0.01880 0.01460 -0.00340 -0.00460
O3 0.01200 0.01100 0.00980 0.00600 -0.00060 -0.00230