#------------------------------------------------------------------------------
#$Date: 2017-11-17 16:34:32 +0100 (Fri 17 de Nov de 2017) $
#$Revision: 203285 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001932.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_2001932
loop_
_publ_author_name
'Lutz, H. D.'
'Stingl, T.'
_publ_section_title
;
 A new layered ZnIn~2~S~4~-(III<i>a</i>) polytype: structure of
 FeCr~0.8~Ga~1.2~Se~4~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              207
_journal_page_last               209
_journal_paper_doi               10.1107/S0108270192006486
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cr Fe Ga Se4'
_chemical_formula_weight         496.95
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   3.8284(6)
_cell_length_b                   3.8284(6)
_cell_length_c                   37.914(5)
_cell_volume                     481.24(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7093
_exptl_absorpt_coefficient_mu    30.87
_exptl_crystal_density_diffrn    5.14
_exptl_crystal_F_000             655
_cod_data_source_file            sh1004.cif
_cod_data_source_block           sh1004a
_cod_depositor_comments
;
 Correcting the space group by changing it from '-P 3* 2' to '-R 3 2"' after
 consulting the original publication.

 Antanas Vaitkus,
 2017-11-17
;
_cod_original_cell_volume        481.2
_cod_original_sg_symbol_H-M      'R -3 m {rhombohedral axes}'
_cod_original_formula_sum        'Cr1 Fe1 Ga1 Se4'
_cod_database_code               2001932
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 -x,-x+y,-z
6 x-y,-y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 x,x-y,z
12 -x+y,y,z
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+1/3
17 -x+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,-y+1/3,-z+1/3
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+1/3
23 x+2/3,x-y+1/3,z+1/3
24 -x+y+2/3,y+1/3,z+1/3
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+2/3
29 -x+1/3,-x+y+2/3,-z+2/3
30 x-y+1/3,-y+2/3,-z+2/3
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+2/3
35 x+1/3,x-y+2/3,z+2/3
36 -x+y+1/3,y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr .0 .0 .5
Ga .0 .0 .06894(3)
Se(1) .0 .0 .13166(3)
Se(2) .0 .0 .29136(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ga Se(1) 2.379(2)
