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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/12/1541272.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_1541272
loop_
_publ_author_name
'Mujica, C.'
'Llanos, J.'
'Paez, J.'
_publ_section_title
;
 Synthesis and crystal structure of layered chalcogenides [K Cu Fe S2 and
 K Cu Fe Se2]
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              263
_journal_page_last               268
_journal_volume                  29
_journal_year                    1994
_chemical_formula_sum            'Cu Fe K Se2'
_chemical_name_systematic        'K Cu Fe Se2'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.979
_cell_length_b                   3.979
_cell_length_c                   13.787
_cell_volume                     218.282
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Mujica_MRBUAC_1994_1157.cif
_cod_data_source_block           Cu1Fe1K1Se2
_cod_original_cell_volume        218.2819
_cod_original_formula_sum        'Cu1 Fe1 K1 Se2'
_cod_database_code               1541272
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+1/2,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
Cu1 Cu+1 0 0.5 0.25 0.5 0.0
K1 K+1 0 0 0 1 0.0
Se1 Se-2 0 0 0.375 1 0.0
Fe1 Fe+2 0 0.5 0.25 0.5 0.0
