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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/1/53/20/1532068.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_1532068
loop_
_publ_author_name
'Ramirez, R.'
'Mujica, C.'
'Buljan, A.'
'Llanos, J.'
_publ_section_title
;
 A family of new compounds derived from chalcopyrite. Common patterns in
 their electronic and crystal structures
;
_journal_name_full               'Boletin de la Sociedad Chilena de Quimica'
_journal_page_first              235
_journal_page_last               245
_journal_volume                  46
_journal_year                    2001
_chemical_formula_sum            'Cu Fe Na S2'
_chemical_name_systematic        'Na Cu Fe S2'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.863
_cell_length_b                   3.863
_cell_length_c                   6.873
_cell_volume                     88.823
_citation_journal_id_ASTM        BOCQAX
_cod_data_source_file            Ramirez_BOCQAX_2001_127.cif
_cod_data_source_block           Cu1Fe1Na1S2
_cod_original_cell_volume        88.8232
_cod_original_formula_sum        'Cu1 Fe1 Na1 S2'
_cod_database_code               1532068
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-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_occupancy
_atom_site_U_iso_or_equiv
Cu1 Cu+1 0.3333 0.6667 0.5833 0.5 0.0
Fe1 Fe+2 0.3333 0.6667 0.5833 0.5 0.0
Na1 Na+1 0 0 0 1 0.0
S1 S-2 0.6667 0.3333 0.6667 1 0.0
