#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/14/7221478.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_7221478
loop_
_publ_author_name
'Hulliger, F.'
'Siegrist, T.'
_publ_section_title
;
 The Crystal Structures of Ba Se2 and Ba Se3
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (33,1978-41,1986)
;
_journal_page_first              14
_journal_page_last               15
_journal_volume                  36
_journal_year                    1981
_chemical_formula_sum            'Ba Se3'
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2802
_cell_length_b                   7.2802
_cell_length_c                   4.2495
_cell_volume                     225.229
_citation_journal_id_ASTM        ZNBAD2
_cod_data_source_file            Hulliger_ZNBAD2_1981_10.cif
_cod_data_source_block           Ba1Se3
_cod_original_cell_volume        225.2291
_cod_original_formula_sum        'Ba1 Se3'
_cod_database_code               7221478
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x+1/2,-y+1/2,-z
-y+1/2,-x+1/2,z
-x+1/2,y+1/2,-z
y+1/2,x+1/2,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
Ba1 Ba 0 0 0 1 0.0
Se2 Se 0.189 0.689 0.485 1 0.0
Se1 Se 0 0.5 0.175 1 0.0
