data_global
_chemical_name_mineral 'Milarite'
loop_
_publ_author_name
'Cerny P'
'Hawthorne F C'
'Jarosewich E'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 18 
_journal_year 1980
_journal_page_first 41
_journal_page_last 57
_publ_section_title
;
 Crystal chemistry of milarite
 Note: sample Kings Mt.(31)
;
_database_code_amcsd 0005174
_chemical_compound_source 'Kings Mt., North Carolina, USA'
_chemical_formula_sum 'Ca2 Na.076 K1.06 O30.68 Si12 (Be2.115 Al.885) H1.36'
_cell_length_a 10.420
_cell_length_b 10.420
_cell_length_c 13.810
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1298.553
_exptl_crystal_density_diffrn      2.546
_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   0.25000   1.00000   0.02406
NaB   0.33333   0.66667   0.00000   0.03800   0.02419
KB   0.33333   0.66667   0.00000   0.03000   0.02419
WatB   0.33333   0.66667   0.00000   0.34000   0.02419
KC   0.00000   0.00000   0.25000   1.00000   0.01874
SiT1   0.08190   0.33590   0.11244   1.00000   0.00836
BeT2   0.00000   0.50000   0.25000   0.70500   0.00443
AlT2   0.00000   0.50000   0.25000   0.29500   0.00443
O1   0.09510   0.38280   0.00000   1.00000   0.01849
O2   0.19530   0.27580   0.13450   1.00000   0.00469
O3   0.11530   0.47220   0.18080   1.00000   0.01140
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
CaA 0.01856 0.01856 0.03478 0.00949 0.00000 0.00000
KC 0.01815 0.01815 0.02029 0.00908 0.00000 0.00000
SiT1 0.00866 0.01031 0.00676 0.00495 -0.00063 -0.00063
BeT2 0.00536 0.00165 0.00483 0.00908 0.00000 0.00000
AlT2 0.00536 0.00165 0.00483 0.00908 0.00000 0.00000
O1 0.02929 0.01939 0.00773 0.01361 0.00000 0.00000
O2 0.01609 0.02558 0.01739 0.01568 -0.00253 -0.00442
O3 0.01238 0.01155 0.01063 0.00619 -0.00063 -0.00253