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 #36 from Jaguaracu
;
_database_code_amcsd 0001419
_chemical_formula_sum 'Ca1.532 Y.468 Na.048 K Si12 (Al.48 Be2.52) O30'
_cell_length_a 10.342
_cell_length_b 10.342
_cell_length_c 13.777
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1276.128
_exptl_crystal_density_diffrn      2.592
_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   0.23572   0.38300   0.00460
YA   0.33333   0.66667   0.23572   0.11700   0.00460
NaB   0.33333   0.66667   0.04990   0.01200 ?
KC   0.00000   0.00000   0.25000   1.00000 ?
Si1   0.08132   0.33844   0.11249   1.00000 ?
Al2   0.00000   0.50000   0.25000   0.16000 ?
Be3   0.00000   0.50000   0.25000   0.84000 ?
O1   0.09460   0.38730   0.00000   1.00000 ?
O2   0.19590   0.27790   0.13330   1.00000 ?
O3   0.11580   0.47510   0.18210   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 0.05780 0.05780 0.06490 0.02890 0.00000 0.00000
KC 0.01820 0.01820 0.02160 0.00910 0.00000 0.00000
Si1 0.00770 0.01070 0.00780 0.00470 -0.00040 -0.00130
Al2 0.01040 0.01050 0.00830 0.00520 0.00000 0.00000
Be3 0.01040 0.01050 0.00830 0.00520 0.00000 0.00000
O1 0.03190 0.02060 0.00800 0.01230 0.00000 0.00000
O2 0.01680 0.02440 0.01970 0.01540 -0.00360 -0.00520
O3 0.01180 0.01290 0.01130 0.00650 0.00050 -0.00280