#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004152.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004152
loop_
_publ_author_name
'Cerny, P.'
'Hawthorne, F. C.'
'Jarosewich, E.'
_publ_section_title
;
 Crystal chemistry of milarite
 Note: sample Vezna(29a), radial fibrous
 Locality: Vezna west, Czechoslovakia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              41
_journal_page_last               57
_journal_volume                  18
_journal_year                    1980
_chemical_formula_sum
'Al0.45 Be2.55 Ca4 H2.72 K1.184 Na0.24 O30.92 Si12'
_chemical_name_mineral           Milarite
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.428
_cell_length_b                   10.428
_cell_length_c                   13.675
_cell_volume                     1287.834
_exptl_crystal_density_diffrn    2.790
_[local]_cod_chemical_formula_sum_orig
'Ca4 Na.24 K1.184 O30.92 Si12 (Be2.55 Al.45) H2.72'
_cod_database_code               9004152
_amcsd_database_code             AMCSD#0005135
loop_
_symmetry_equiv_pos_as_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_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 0.01116 0.01116 0.02842 0.00537 0.00000 0.00000
KC 0.02107 0.02107 0.02084 0.01074 0.00000 0.00000
SiT1 0.01363 0.01529 0.00758 0.00785 0.00000 -0.00125
BeT2 0.01116 0.05413 0.01800 0.02727 0.00000 0.00000
AlT2 0.01116 0.05413 0.01800 0.02727 0.00000 0.00000
O1 0.04132 0.02686 0.00379 0.02066 0.00000 0.00000
O2 0.02355 0.02768 0.01611 0.01818 -0.00563 -0.00501
O3 0.01735 0.01405 0.01326 0.00702 0.00000 -0.00250
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 0.26460 1.00000 0.01646
NaB 0.33333 0.66667 0.02250 0.06000 0.01646
KB 0.33333 0.66667 0.02250 0.04600 0.01646
WatB 0.33333 0.66667 0.02250 0.23000 0.01646
KC 0.00000 0.00000 0.25000 1.00000 0.02026
SiT1 0.07920 0.33490 0.11410 1.00000 0.01178
BeT2 0.00000 0.50000 0.25000 0.85000 0.02280
AlT2 0.00000 0.50000 0.25000 0.15000 0.02280
O1 0.09080 0.38100 0.00000 1.00000 0.02280
O2 0.19280 0.27520 0.13470 1.00000 0.02026
O3 0.11310 0.47300 0.18070 1.00000 0.01520