#------------------------------------------------------------------------------
#$Date: 2023-12-03 19:10:13 +0100 (Sun 03 de Dec de 2023) $
#$Revision: 287953 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/06/2300630.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_2300630
loop_
_publ_author_name
'Palosz, B.'
'Salje, E.'
_publ_section_title
;
 Lattice parameters and spontaneous strain in A X2 polytypes: Cd I2, Pb
 I2, Sn, S2 and SnSe2
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              622
_journal_page_last               623
_journal_paper_doi               10.1107/S0021889889006916
_journal_volume                  22
_journal_year                    1989
_chemical_formula_structural     'Sn Se2'
_chemical_formula_sum            'Se2 Sn'
_chemical_name_systematic        'Tin selenide'
_space_group_IT_number           164
_symmetry_Int_Tables_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                   3.8108(3)
_cell_length_b                   3.8108
_cell_length_c                   6.1410(5)
_cell_volume                     77.233(9)
_cod_data_source_file            SnSe2_P_3m_Palosz_DC292.cif
_cod_data_source_block           chateigner
_cod_original_cell_volume        77.23
_cod_original_formula_sum        'Se2 Sn1'
_cod_database_code               2300630
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Sn1 Sn4+ 1 a 0 0 0 0 1. 0
Se1 Se2- 2 d 0.3333 0.6667 0.2492 0 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4
Se2- -2
