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#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000183.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_9000183
loop_
_publ_author_name
'Brown, G. E.'
'Gibbs, G. V.'
_publ_section_title
;
 Refinement of the crystal structure of osumilite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              101
_journal_page_last               116
_journal_volume                  54
_journal_year                    1969
_chemical_formula_sum
'Al4.44 Ca0.01 Fe1.28 H1.992 K0.71 Mg0.92 Mn0.16 Na0.28 O30.996 Si10.2'
_chemical_name_mineral           Osumilite
_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            2
_cell_length_a                   10.155
_cell_length_b                   10.155
_cell_length_c                   14.284
_cell_volume                     1275.676
_exptl_crystal_density_diffrn    2.711
_cod_original_formula_sum
'(K.71 Na.28 Ca.01) Mg.92 Fe1.28 Mn.16 Si10.2 Al4.44 O30.996 H9'
_cod_database_code               9000183
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
K K 0.00000 0.00000 0.25000 0.71000 0.04559 .
Na Na 0.00000 0.00000 0.25000 0.28000 0.04559 .
Ca Ca 0.00000 0.00000 0.25000 0.01000 0.04559 .
Mg Mg 0.33330 0.66670 0.25000 0.46000 0.01140 .
Fe Fe 0.33330 0.66670 0.25000 0.46000 0.01140 .
Mn Mn 0.33330 0.66670 0.25000 0.08000 0.01140 .
Si1 Si 0.10370 0.35130 0.10850 0.85000 0.01583 .
Al1 Al 0.10370 0.35130 0.10850 0.15000 0.01583 .
Al2 Al 0.50000 0.00000 0.25000 0.88000 0.01659 .
Fe2 Fe 0.50000 0.00000 0.25000 0.12000 0.01659 .
O1 O 0.12160 0.40460 0.00000 1.00000 0.03166 .
O2 O 0.21420 0.28370 0.13160 1.00000 0.03040 .
O3 O 0.13720 0.49130 0.17890 1.00000 0.02280 .
Wat O 0.03100 0.11400 0.00000 0.16600 0.11399 2
_database_code_amcsd 0000188
