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#$Date: 2016-02-13 19:28:24 +0000 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/26/1532689.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_1532689
loop_
_publ_author_name
'Delgado, G.E.'
'Mora, A.J.'
'Marcano, G.'
'Rincon, C.'
_publ_section_title
;
 Crystal structure refinement of the semiconducting compound Cu2 Sn Se3
 from X-ray powder diffraction data
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1949
_journal_page_last               1955
_journal_volume                  38
_journal_year                    2003
_chemical_formula_sum            'Cu2 Se3 Sn'
_chemical_name_systematic        'Cu2 (Sn Se3)'
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.19
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.967
_cell_length_b                   12.0493
_cell_length_c                   6.9453
_cell_volume                     550.643
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Delgado_MRBUAC_2003_539.cif
_cod_data_source_block           Cu2Se3Sn1
_cod_original_formula_sum        'Cu2 Se3 Sn1'
_cod_database_code               1532689
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z+1/2
x+1/2,y+1/2,z
x+1/2,-y+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
Se3 Se-2 0.503 0.259 -0.014 1 0.0
Sn1 Sn+4 0.363 0.091 0.107 1 0.0
Se2 Se-2 -0.026 0.078 -0.015 1 0.0
Cu2 Cu+1 0.37 0.418 0.116 1 0.0
Cu1 Cu+1 0.371 0.257 0.616 1 0.0
Se1 Se-2 0 0.409 0 1 0.0