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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/17/1541778.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1541778
loop_
_publ_author_name
'Kharitonov, Yu.A.'
'Belov, N.V.'
'Ilyukhin, V.V.'
'Kuz'min, E.A.'
_publ_section_title
;
 Crystal structure of bavenite
;
_journal_name_full
'Zhurnal Strukturnoi Khimii (Issue-No. from 1981)'
_journal_page_first              87
_journal_page_last               93
_journal_volume                  12
_journal_year                    1971
_chemical_formula_sum            'Al1.5 Be2.5 Ca4 H2.5 O28 Si9'
_chemical_name_systematic
'Ca4 (Be2.5 Al1.5) (Si9 O25.5 (O H)0.5) (O H)2'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.07
_cell_length_b                   4.96
_cell_length_c                   19.43
_cell_volume                     2223.320
_citation_journal_id_ASTM        ZSTKAI
_cod_data_source_file            Kharitonov_ZSTKAI_1971_343.cif
_cod_data_source_block           H2.5Al1.5Be2.5Ca4O28Si9
_cod_original_cell_volume        2223.321
_cod_original_formula_sum        'H2.5 Al1.5 Be2.5 Ca4 O28 Si9'
_cod_database_code               1541778
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,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
O5 O-2 0.208 0.8689 0.0595 1 0.0
Si2 Si+4 0 0.72 0.1049 1 0.0
O6 O-2 0.233 0.5546 0.1657 1 0.0
Si4 Si+4 0.2141 0.8615 0.1436 1 0.0
O7 O-2 0.154 0.9389 0.18 1 0.0
O4 O-2 0.1312 0.23 0.034 1 0.0
Si1 Si+4 0 0.7714 0.25 1 0.0
Ca1 Ca+2 0.0827 0.25 0.153 1 0.0
O9 O-2 0.0571 0.957 0.25 1 0.0
O8 O-2 0.121 0.4868 0.25 1 0.0
Be1 Be+2 0.1236 0.8053 0.25 1 0.0
Al1 Al+3 0.0943 0.5 0 0.75 0.0
Si3 Si+4 0.1701 0 0 1 0.0
Be2 Be+2 0.0943 0.5 0 0.25 0.0
O2 O-2 0 0.0305 0.1105 1 0.0
O3 O-2 0.0574 0.6 0.07 1 0.0
O1 O-2 0 0.5694 0.183 1 0.0
