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#$Date: 2017-10-15 02:23:08 +0200 (Sun, 15 Oct 2017) $
#$Revision: 202022 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/10/54/2105478.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_2105478
loop_
_publ_author_name
'Cenzual, K.'
'Gelato, L.M.'
'Penzo, M.'
'Parthe, E.'
_publ_section_title
;
 Inorganic structure types with revised space groups.I.
;
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              433
_journal_page_last               439
_journal_paper_doi               10.1107/s0108768191000903
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     GaSe
_chemical_formula_sum            'Ga Se'
_chemical_name_systematic        'epsilon Gallium Selenide'
_space_group_IT_number           187
_symmetry_Int_Tables_number      187
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            4
_cell_length_a                   3.743
_cell_length_b                   3.743
_cell_length_c                   15.919
_cell_volume                     193.146
_cod_data_source_file            GaSe_epsilon_P_6m2_DC240.cif
_cod_data_source_block           chateigner240
_cod_original_cell_volume        193.15
_cod_original_formula_sum        'Ga1 Se1'
_cod_database_code               2105478
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, x-y, -z'
2 '-x+y, y, -z'
3 '-y, -x, -z'
4 'x, x-y, z'
5 '-x+y, y, z'
6 '-y, -x, z'
7 '-x+y, -x, -z'
8 '-y, x-y, -z'
9 'x, y, -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_occupancy
_atom_site_attached_hydrogens
_atom_site_U_iso_or_equiv
Se1 Se2- 2 i 0.6667 0.3333 0.15 1. 0 0
Ga1 Ga2+ 2 h 0.3333 0.6667 0.425 1. 0 0
Ga2 Ga2+ 2 g 0 0 0.075 1. 0 0
Se2 Se2- 2 g 0 0 0.35 1. 0 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga2+ 2
Se2- -2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000319
