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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/72/1527295.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_1527295
loop_
_publ_author_name
'Dismukes, J.P.'
'Smith, R.T.'
'White, J.G.'
_publ_section_title
;
 Physical properties and crystal structure of a new semiconducting
 I-III-VI2 compound, Cu Sc S2
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              913
_journal_page_last               922
_journal_volume                  32
_journal_year                    1971
_chemical_formula_sum            'Cu S2 Sc'
_chemical_name_systematic        'Cu Sc S2'
_space_group_IT_number           156
_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                   3.7333
_cell_length_b                   3.7333
_cell_length_c                   6.098
_cell_volume                     73.604
_citation_journal_id_ASTM        JPCSAW
_cod_data_source_file            Dismukes_JPCSAW_1971_1370.cif
_cod_data_source_block           Cu1S2Sc1
_cod_original_cell_volume        73.60441
_cod_original_formula_sum        'Cu1 S2 Sc1'
_cod_database_code               1527295
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
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
S1 S-2 0.3333 0.6667 0.776 1 0.0
S2 S-2 0.6667 0.3333 0.2542 1 0.0
Cu1 Cu+1 0.3333 0.6667 0.4126 1 0.0
Sc1 Sc+3 0 0 0 1 0.0
