data_global
_chemical_name_mineral 'Milarite'
loop_
_publ_author_name
'Armbruster T'
'Bermanec V'
'Wenger M'
'Oberhansli R'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 1 
_journal_year 1989
_journal_page_first 353
_journal_page_last 362
_publ_section_title
;
 Crystal chemistry of double-ring silicates:
 Structure of natural and dehydrated milarite at 100 K
 Note: heated sample
;
_database_code_amcsd 0006357
_chemical_formula_sum 'K1.37 Ca2 (Be2.361 Al.639) Si12 O30'
_cell_length_a 10.363
_cell_length_b 10.363
_cell_length_c 13.827
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1285.966
_exptl_crystal_density_diffrn      2.555
_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
KC   0.00000   0.00000   0.25000   1.00000   0.01241
CaA   0.33333   0.66667   0.25000   1.00000   0.01305
BeT2   0.50000   0.50000   0.25000   0.78700   0.00291
AlT2   0.50000   0.50000   0.25000   0.21300   0.00291
SiT1   0.08214   0.33739   0.11237   1.00000   0.00617
O1   0.09540   0.38540   0.00000   1.00000   0.01203
O2   0.19620   0.27710   0.13450   1.00000   0.01140
O3   0.11590   0.47420   0.18059   1.00000   0.00823
KB   0.33333   0.66667   0.00000   0.10000   0.03420
KD   0.00000   0.00000   0.00000   0.17000   0.01267
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
KC 0.01230 0.01230 0.01250 0.00620 0.00000 0.00000
CaA 0.01300 0.01300 0.01320 0.00650 0.00000 0.00000
BeT2 0.00200 0.00200 0.00300 0.00000 0.00000 0.00000
AlT2 0.00200 0.00200 0.00300 0.00000 0.00000 0.00000
SiT1 0.00610 0.00650 0.00550 0.00290 -0.00040 -0.00020
O1 0.01800 0.01200 0.00520 0.00710 0.00000 0.00000
O2 0.01150 0.01540 0.01110 0.00960 -0.00160 -0.00180
O3 0.01060 0.00810 0.00620 0.00490 -0.00150 -0.00170
KB 0.02400 0.02400 0.05000 0.01200 0.00000 0.00000