#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/08/2310866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310866
loop_
_publ_author_name
'Ito, T.'
'Sadanaga, R.'
'Morimoto, N.'
_publ_section_title
;
 The Crystal Structure of Milarite
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              209
_journal_page_last               213
_journal_volume                  5
_journal_year                    1952
_chemical_formula_sum            'Al2 Be4 Ca4 H2 K2 O61 Si24'
_chemical_name_systematic        'K2 Ca4 Be4 Al2 Si24 O60 H2 O'
_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_formula_units_Z            1
_cell_length_a                   10.54
_cell_length_b                   10.54
_cell_length_c                   13.96
_cell_volume                     1343.066
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Ito_ACCRA9_1952_152.cif
_cod_data_source_block           H2Al2Be4Ca4K2O61Si24
_cod_original_formula_sum        'H2 Al2 Be4 Ca4 K2 O61 Si24'
_cod_database_code               2310866
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z
-y,x-y,z
-x,-y,z
-x+y,-x,z
y,-x+y,z
-y,-x,-z+1/2
x-y,-y,-z+1/2
x,x-y,-z+1/2
y,x,-z+1/2
-x+y,y,-z+1/2
-x,-x+y,-z+1/2
-x,-y,-z
-x+y,-x,-z
y,-x+y,-z
x,y,-z
x-y,x,-z
-y,x-y,-z
y,x,z-1/2
-x+y,y,z-1/2
-x,-x+y,z-1/2
-y,-x,z-1/2
x-y,-y,z-1/2
x,x-y,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Be1 Be+2 0.745 0.076 0.111 0.1 0.0
Al1 Al+3 0.5 0 0.25 0.33 0.0
O3 O-2 0.653 0.12 0.185 1 0.0
Si2 Si+4 0.5 0 0.25 0.4 0.0
Si1 Si+4 0.745 0.076 0.111 0.9 0.0
O4 O-2 0 0 0 0.5 0.0
Be2 Be+2 0.5 0 0.25 0.27 0.0
O1 O-2 0.703 0.091 0 1 0.0
O2 O-2 0.916 0.199 0.128 1 0.0
K1 K+1 0 0 0.25 1 0.0
Ca1 Ca+2 0.6667 0.3333 0.25 1 0.0
