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 #25 from Guanajuato
 Note: U(1,2) of WatB/NaB changed to match symmetry constraints
;
_database_code_amcsd 0001415
_chemical_formula_sum 'Ca2 Na.188 O30.668 K Si12 (Al.81 Be2.19) H1.336'
_cell_length_a 10.410
_cell_length_b 10.410
_cell_length_c 13.845
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1299.347
_exptl_crystal_density_diffrn      2.541
_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   0.24370   0.50000   0.01890
NaB   0.33333   0.66667   0.04040   0.04700 ?
WatB   0.33333   0.66667   0.04040   0.16700 ?
KC   0.00000   0.00000   0.25000   1.00000 ?
Si1   0.08239   0.33642   0.11217   1.00000 ?
Al2   0.00000   0.50000   0.25000   0.27000 ?
Be2   0.00000   0.50000   0.25000   0.73000 ?
O1   0.09540   0.38350   0.00000   1.00000 ?
O2   0.19570   0.27610   0.13420   1.00000 ?
O3   0.11600   0.47300   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 0.06850 0.06850 0.06950 0.03425 0.00000 0.00000
WatB 0.06850 0.06850 0.06950 0.03425 0.00000 0.00000
KC 0.02060 0.02060 0.02040 0.01030 0.00000 0.00000
Si1 0.01000 0.01170 0.00670 0.00530 -0.00050 -0.00080
Al2 0.01100 0.01010 0.00740 0.00550 0.00000 0.00000
Be2 0.01100 0.01010 0.00740 0.00550 0.00000 0.00000
O1 0.02900 0.02220 0.00710 0.01280 0.00000 0.00000
O2 0.01780 0.02440 0.01600 0.01460 -0.00170 -0.00290
O3 0.01450 0.01380 0.01040 0.00740 -0.00030 -0.00280