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 #33 from Tittling
 Note: U(1,2) of WatB/NaB/KC changed to match symmetry constraints
;
_chemical_formula_sum 'Ca1.968 Y.032 Na.24 O30.72 K Si12 (Al.729 Be2.271) H4.48'
_cell_length_a 10.404
_cell_length_b 10.404
_cell_length_c 13.825
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1295.974
_exptl_crystal_density_diffrn      2.561
_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   0.24100   0.49200   0.01540
YA   0.33333   0.66667   0.24100   0.00800   0.01540
NaB   0.33333   0.66667   0.03490   0.06000 ?
WatB   0.33333   0.66667   0.03490   0.18000 ?
KC   0.00000   0.00000   0.25000   1.00000 ?
Si1   0.08168   0.33625   0.11257   1.00000 ?
Al2   0.00000   0.50000   0.25000   0.24300 ?
Be2   0.00000   0.50000   0.25000   0.75700 ?
O1   0.09460   0.38300   0.00000   1.00000 ?
O2   0.19510   0.27590   0.13400   1.00000 ?
O3   0.11540   0.47290   0.18040   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
NaB 0.04270 0.04270 0.09000 0.02135 0.00000 0.00000
WatB 0.04270 0.04270 0.09000 0.02135 0.00000 0.00000
KC 0.01830 0.01830 0.02040 0.00915 0.00000 0.00000
Si1 0.00870 0.01030 0.00730 0.00470 -0.00030 -0.00070
Al2 0.00980 0.00930 0.00810 0.00490 0.00000 0.00000
Be2 0.00980 0.00930 0.00810 0.00490 0.00000 0.00000
O1 0.02980 0.02080 0.00680 0.01290 0.00000 0.00000
O2 0.01690 0.02300 0.01620 0.01450 -0.00220 -0.00240
O3 0.01310 0.01250 0.01120 0.00700 -0.00060 -0.00240