#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:44:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178752 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100681.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_4100681
loop_
_publ_author_name
' Toshiya Hozumi '
' Kazuhito Hashimoto '
' Ohkoshi Shin-ichi '
_publ_section_title
;
Electrochemical synthesis, crystal structure, and photomagnetic properties
 of a three-dimensional cyano-bridged copper-molybdenum complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044389s
_journal_year                    2005
_chemical_formula_sum            'F15 Ga3 In14 O8 Pt2'
_chemical_formula_weight         2619.82
_chemical_name_common            Platinindiumfluorogallateoxogallate
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   7.0900(10)
_cell_length_b                   7.0900(10)
_cell_length_c                   45.566(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1983.6(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.579
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R ?'
_cod_database_code               4100681
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.3333 0.6667 0.063142(17) 0.00586(17) Uani 1 6 d S . .
In1 In 0.16392(7) 0.32784(13) 0.029881(16) 0.00816(18) Uani 1 2 d S . .
In2 In 0.99491(14) 0.49746(7) 0.095547(16) 0.0142(2) Uani 1 2 d S . .
In3 In 0.0000 0.0000 0.15117(5) 0.0474(7) Uani 1 6 d S . .
Ga1 Ga 0.0000 0.0000 0.5000 0.0077(6) Uani 1 12 d S . .
Ga2 Ga 0.6667 0.3333 0.03294(5) 0.0077(4) Uani 1 6 d S . .
O1 O 0.8094(6) 0.6189(12) 0.01911(17) 0.0101(15) Uani 1 2 d S . .
O2 O 0.6667 0.3333 0.0740(3) 0.014(3) Uani 1 6 d S . .
F1 F 0.8238(8) 0.6475(17) 0.11341(18) 0.035(2) Uani 1 2 d S . .
F2 F 0.0000 0.0000 0.0544(3) 0.015(3) Uani 1 6 d S . .
F3 F 0.0000 0.0000 0.0000 0.012(4) Uani 1 12 d S . .
F4 F 0.161(2) 0.2456(15) 0.47570(19) 0.026(5) Uani 0.50 1 d P . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 In2 2.5491(10) 3_675 ?
Pt1 In2 2.5491(10) 1_455 ?
Pt1 In2 2.5491(10) 2_655 ?
Pt1 In1 2.5739(10) 3_565 ?
Pt1 In1 2.5739(10) 2_665 ?
Pt1 In1 2.5739(10) . ?
In1 O1 2.249(5) 3_565 ?
In1 O1 2.249(5) 2_655 ?
In1 O1 2.256(8) 19_665 ?
In1 F2 2.302(6) . ?
In1 F3 2.4302(8) . ?
In1 F3 2.4302(8) 19 ?
In2 F1 2.135(5) . ?
In2 F1 2.135(5) 3_665 ?
In2 F4 2.225(9) 14_654 ?
In2 F4 2.225(9) 34_654 ?
In2 O2 2.242(6) . ?
In2 Pt1 2.5491(10) 1_655 ?
Ga1 F4 1.890(9) 22 ?
Ga1 F4 1.890(9) 2 ?
Ga1 F4 1.890(9) 3 ?
Ga1 F4 1.890(9) 24 ?
Ga1 F4 1.890(9) 23 ?
Ga1 F4 1.890(9) 4_556 ?
Ga1 F4 1.890(9) 20_556 ?
Ga1 F4 1.890(9) . ?
Ga1 F4 1.890(9) 21_556 ?
Ga1 F4 1.890(9) 6_556 ?
Ga1 F4 1.890(9) 19_556 ?
Ga1 F4 1.890(9) 5_556 ?
Ga2 O1 1.863(7) 3_665 ?
Ga2 O1 1.863(7) 2_655 ?
Ga2 O1 1.863(7) . ?
Ga2 O2 1.871(15) . ?
O1 In1 2.249(5) 2_665 ?
O1 In1 2.249(5) 3_665 ?
O1 In1 2.256(8) 19_665 ?
O2 In2 2.242(6) 3_665 ?
O2 In2 2.242(6) 2_655 ?
F1 In2 2.135(5) 2_655 ?
F2 In1 2.302(6) 2 ?
F2 In1 2.302(6) 3 ?
F3 F3 0.0000 19 ?
F3 In1 2.4302(8) 3 ?
F3 In1 2.4302(8) 2 ?
F3 In1 2.4302(8) 19 ?
F3 In1 2.4302(8) 20 ?
F3 In1 2.4302(8) 21 ?
F4 F4 0.54(3) 23 ?
F4 In2 2.225(9) 9_565 ?
