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: natural sample
;
_database_code_amcsd 0006356
_chemical_compound_source 'Val Giuf, Graubunden, Switzerland'
_chemical_formula_sum 'K1.153 Ca2 (Be2.31 Al.69) Si12 O30.588'
_cell_length_a 10.398
_cell_length_b 10.398
_cell_length_c 13.771
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1289.424
_exptl_crystal_density_diffrn      2.553
_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   0.00942
CaA   0.33333   0.66667   0.25000   1.00000   0.01825
BeT2   0.50000   0.50000   0.25000   0.77000   0.00367
AlT2   0.50000   0.50000   0.25000   0.23000   0.00367
SiT1   0.08115   0.33622   0.11286   1.00000   0.00547
O1   0.09370   0.38310   0.00000   1.00000   0.01241
O2   0.19510   0.27600   0.13492   1.00000   0.01127
O3   0.11490   0.47310   0.18100   1.00000   0.00785
KB   0.33333   0.66667   0.00000   0.07000   0.03040
OB*   0.33333   0.66667   0.04760   0.14700   0.01267
KD   0.00000   0.00000   0.00000   0.01300   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 0.00920 0.00920 0.00990 0.00460 0.00000 0.00000
CaA 0.01230 0.01230 0.03020 0.00610 0.00000 0.00000
BeT2 0.00340 0.00340 0.00410 0.00160 0.00000 0.00000
AlT2 0.00340 0.00340 0.00410 0.00160 0.00000 0.00000
SiT1 0.00520 0.00630 0.00480 0.00280 -0.00400 -0.00060
O1 0.02000 0.01280 0.00460 0.00830 0.00000 0.00000
O2 0.01120 0.01580 0.01170 0.01040 -0.00220 -0.00320
O3 0.00910 0.00760 0.00730 0.00450 -0.00180 -0.00220
KB 0.02000 0.02000 0.05000 0.01000 0.00000 0.00000