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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/69/2106972.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106972
loop_
_publ_author_name
'Gruettner, A.'
'Yvon, K.'
'Chevrel, R.'
'Sergent, M.'
'Potel, M.'
'Seeber, B.'
_publ_section_title
;
 In3 Mo15 Se19, containing isolated Mo6 and Mo9 clusters
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              285
_journal_page_last               292
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'In2.9 Mo15 Se19'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.804
_cell_length_b                   9.804
_cell_length_c                   19.49
_cell_volume                     1622.367
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Gruettner_ACBCAR_1979_1294.cif
_cod_data_source_block           In2.9Mo15Se19
_cod_database_code               2106972
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-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
Mo3 Mo 0.3185 0.5035 0.1334 1 0.0
Se1 Se 0 0 0.1617 1 0.0
In2 In 0.2127 0.0458 0.25 0.29 0.0
In1 In 0.6667 0.3333 0.1288 1 0.0
Se2 Se 0.3333 0.6667 0.0297 1 0.0
Se5 Se 0.0091 0.3794 0.1393 1 0.0
Mo2 Mo 0.0142 0.1647 0.0571 1 0.0
Se4 Se 0.7142 0.034 0.0509 1 0.0
Mo1 Mo 0.1692 0.5127 0.25 1 0.0
Se3 Se 0.3136 0.3543 0.25 1 0.0
