#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004151.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_9004151
loop_
_publ_author_name
'Cerny, P.'
'Hawthorne, F. C.'
'Jarosewich, E.'
_publ_section_title
;
 Crystal chemistry of milarite
 Note: sample Kings Mt.(31)
 Locality: Kings Mt., North Carolina, USA
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              41
_journal_page_last               57
_journal_volume                  18
_journal_year                    1980
_chemical_formula_sum
'Al0.885 Be2.115 Ca2 H1.36 K1.06 Na0.076 O30.68 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                   10.420
_cell_length_b                   10.420
_cell_length_c                   13.810
_cell_volume                     1298.553
_exptl_crystal_density_diffrn    2.546
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_4890'
_[local]_cod_chemical_formula_sum_orig
'Ca2 Na.076 K1.06 O30.68 Si12 (Be2.115 Al.885) H1.36'
_cod_database_code               9004151
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_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 0.25000 1.00000 0.02406
NaB 0.33333 0.66667 0.00000 0.03800 0.02419
KB 0.33333 0.66667 0.00000 0.03000 0.02419
WatB 0.33333 0.66667 0.00000 0.34000 0.02419
KC 0.00000 0.00000 0.25000 1.00000 0.01874
SiT1 0.08190 0.33590 0.11244 1.00000 0.00836
BeT2 0.00000 0.50000 0.25000 0.70500 0.00443
AlT2 0.00000 0.50000 0.25000 0.29500 0.00443
O1 0.09510 0.38280 0.00000 1.00000 0.01849
O2 0.19530 0.27580 0.13450 1.00000 0.00469
O3 0.11530 0.47220 0.18080 1.00000 0.01140
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 0.01856 0.01856 0.03478 0.00949 0.00000 0.00000
KC 0.01815 0.01815 0.02029 0.00908 0.00000 0.00000
SiT1 0.00866 0.01031 0.00676 0.00495 -0.00063 -0.00063
BeT2 0.00536 0.00165 0.00483 0.00908 0.00000 0.00000
AlT2 0.00536 0.00165 0.00483 0.00908 0.00000 0.00000
O1 0.02929 0.01939 0.00773 0.01361 0.00000 0.00000
O2 0.01609 0.02558 0.01739 0.01568 -0.00253 -0.00442
O3 0.01238 0.01155 0.01063 0.00619 -0.00063 -0.00253