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#$Date: 2015-07-13 05:40:01 +0300 (Mon, 13 Jul 2015) $
#$Revision: 149478 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/77/1527748.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_1527748
loop_
_publ_author_name
'Machin, M.P.'
'Miehe, G.'
_publ_section_title
;
 ((Al (Si O4)4)13-) tetrahedral pentamers in harkerite
;
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)
;
_journal_page_first              228
_journal_page_last               232
_journal_volume                  1976
_journal_year                    1976
_chemical_formula_sum
'C4.75 H2 Al0.88 B4.583 Ca11.88 Mg4 O39.999 Si2.667'
_chemical_name_systematic
;
Ca11.88 Mg4 Al0.88 (Si2.667 O11) (B O3)4.583 (C O3)4.75 (H2 O)
;
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.73
_cell_length_b                   14.73
_cell_length_c                   14.73
_cell_volume                     3196.011
_citation_journal_id_ASTM        NJMMAW
_cod_data_source_file            Machin_NJMMAW_1976_652.cif
_cod_data_source_block           C4.75H2Al0.88B4.583Ca11.88Mg4O39.999Si2.667
_cod_original_cell_volume        3196.01
_cod_database_code               1527748
loop_
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-x+3/4,y,-z+3/4
-y,-x,-z
z,x,y
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y,z,x
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y,x,z
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x-3/4,-y+1/2,z-1/4
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-z,x+1/4,y+1/4
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z-3/4,-x+1/2,y-1/4
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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
C2 C+4 0.2134 0.2134 0.2134 0.094 0.0
O3 O-2 0.3065 0.3065 0.3065 0.38 0.0
O2 O-2 -0.0063 -0.0063 0.1385 1.01 0.0
O4 O-2 0.4101 0.4101 0.4101 0.1 0.0
O1 O-2 -0.0081 -0.0278 0.5831 0.25 0.0
Si1 Si+4 0.2429 0.2429 0.2429 0.333 0.0
Ca1 Ca+2 0.125 0.125 -0.1215 0.99 0.0
C1 C+4 0.4851 0.4851 0.4851 0.5 0.0
B1 B+3 0.2134 0.2134 0.2134 0.573 0.0
Mg1 Mg+2 0 0 0 1 0.0
Al1 Al+3 0.375 0.375 0.375 0.44 0.0
