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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/1/53/49/1534953.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_1534953
loop_
_publ_author_name
'Smolyar, B.B.'
'Drits, V.A.'
'Kashaev, A.A.'
'Rozhdestvenskaya, I.V.'
_publ_section_title
;
 Crystal structure of manganese-containing phengite 2M1
;
_journal_name_full               Kristallografiya
_journal_page_first              621
_journal_page_last               627
_journal_volume                  34
_journal_year                    1989
_chemical_formula_sum
'Al1.73 Fe0.09 H2 K Mg0.53 Mn0.08 O12 Si3.54 Ti0.03'
_chemical_name_systematic
;
K (Al1.27 Mg.53 Fe.09 Mn.08 Ti.03) (Al.46 Si3.54) O10 (O H)2
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.74
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.233
_cell_length_b                   9.08
_cell_length_c                   19.985
_cell_volume                     944.839
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Smolyar_KRISAJ_1989_1734.cif
_cod_data_source_block           H2Al1.73Fe0.09K1Mg0.53Mn0.08O12Si3.54Ti0.03
_cod_original_cell_volume        944.8387
_cod_original_formula_sum
'H2 Al1.73 Fe0.09 K1 Mg0.53 Mn0.08 O12 Si3.54 Ti0.03'
_cod_database_code               1534953
loop_
_symmetry_equiv_pos_as_xyz
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
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
Al1 Al+3 0.2463 0.0821 -0.0001 0.635 0.0
Mn1 Mn+2 0.2463 0.0821 -0.0001 0.04 0.0
Fe1 Fe+3 0.2463 0.0821 -0.0001 0.045 0.0
Ti1 Ti+4 0.2463 0.0821 -0.0001 0.015 0.0
O2 O-2 0.2316 0.3531 0.16941 1 0.0
Si2 Si+4 0.4524 0.2585 0.1354 0.885 0.0
Si1 Si+4 0.9633 0.4289 0.1356 0.885 0.0
H1 H+1 0.876 0.1277 0.062 1 0.0
Al2 Al+3 0.9633 0.4289 0.1356 0.115 0.0
K1 K+1 0 0.0947 0.25 1 0.0
O4 O-2 0.9563 0.4378 0.054 1 0.0
O3 O-2 0.7327 0.3283 0.1622 1 0.0
O6 O-2 0.9557 0.0648 0.0532 1 0.0
Al3 Al+3 0.4524 0.2585 0.1354 0.115 0.0
O1 O-2 0.4496 0.0923 0.169 1 0.0
Mg1 Mg+2 0.2463 0.0821 -0.0001 0.265 0.0
O5 O-2 0.3968 0.2509 0.0545 1 0.0
