#------------------------------------------------------------------------------
#$Date: 2018-01-15 03:14:15 +0100 (lun 15 de ene de 2018) $
#$Revision: 205217 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/59/9015958.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_9015958
loop_
_publ_author_name
'Kashaev, A. A.'
_publ_section_title
;
 The crystal structure of pyrosmalite
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              923
_journal_page_last               924
_journal_volume                  12
_journal_year                    1968
_chemical_compound_source        'Central Kazakhstan'
_chemical_formula_sum            'Cl H9 Mn8 O24 Si6'
_chemical_name_mineral           Pyrosmalite-(Mn)
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.37
_cell_length_b                   13.37
_cell_length_c                   7.11
_cell_volume                     1100.685
_exptl_crystal_density_diffrn    3.127
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol and _cell_formula_units_Z data items,
 marking attached hydrogen atoms and updating the space group information.

 Antanas Vaitkus,
 2018-01-15
;
_cod_original_formula_sum        'Mn8 Si6 O24 Cl H9'
_cod_database_code               9015958
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,-x,z
3 y,-x+y,-z
4 -x,-x+y,-z
5 -x+y,-x,z
6 -x+y,y,z
7 -x,-y,-z
8 y,x,-z
9 -y,x-y,z
10 x,x-y,z
11 x-y,x,-z
12 x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Mn1 Mn 0.00000 0.00000 0.00000 0
Mn2 Mn 0.25000 0.00000 0.00000 0
Mn3 Mn 0.25000 0.75000 0.00000 0
Mn4 Mn 0.50000 0.00000 0.00000 0
Si Si 0.09700 0.43000 0.39300 0
O1 O 0.08300 0.41700 0.15500 0
O2 O 0.35400 0.00000 0.50000 0
O3 O 0.20800 0.79200 0.46500 0
O4 O 0.43100 0.56900 0.46500 0
O-H1 O 0.08300 0.91700 0.15500 1
O-H2 O 0.83300 0.16700 0.15500 1
O-H3 O 0.58300 0.41700 0.15500 1
Cl Cl 0.33333 0.66667 0.15000 0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018491
